Cas no 6805-19-2 ( )
structure
Product Name:
CAS No:6805-19-2
MF:C30H46O3
MW:454.684449672699
CID:968480
PubChem ID:261728
Update Time:2024-06-12
Chemical and Physical Properties
Names and Identifiers
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- 3-Oxours-12-en-30-oic acid
- Ifflaionic acid
- NSC-94656
- DTXSID20987788
- NSC94656
- 6826-33-1
- SCHEMBL20153328
- Urs-12-en-30-oic acid, 3-oxo-
-
-
- Inchi： 1S/C30H46O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,24-,27+,28-,29+,30+/m0/s1
- InChI Key： DQOFFNPCGATPDE-MXMXHWDASA-N
- SMILES： C1(=O)[C@@]([C@]2([C@](C)(CC1)[C@]1([H])[C@@]([C@]3(C(=CC1)[C@]1([C@@](CC[C@H]([C@@H]1C)C(O)=O)(C)CC3)[H])C)(C)CC2)[H])(C)C
Computed Properties
- Exact Mass: 454.34500
- Monoisotopic Mass: 454.34469533g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 33
- Rotatable Bond Count: 1
- Complexity: 916
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7.2
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37000
- LogP: 7.29770
Related Literature
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
-
James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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4. An investigation of the electrochemical delithiation process of carbon coated α-Fe2O3nanoparticlesAdrian Brandt,Florian Winter,Sebastian Klamor,Frank Berkemeier,Jatinkumar Rana,Rainer P?ttgen,Andrea Balducci J. Mater. Chem. A, 2013,1, 11229-11236
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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