Cas no 56900-24-4 ( )
structure
Product Name:
CAS No:56900-24-4
MF:C10H16O2
MW:168.232843399048
CID:946096
PubChem ID:5385961
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 2-[(1E)-cycloocten-1-yl]acetic acid
- SCHEMBL22607753
- NSC-524084
- DTXSID70419766
- 56900-24-4
- NSC524084
-
-
- Inchi： 1S/C10H16O2/c11-10(12)8-9-6-4-2-1-3-5-7-9/h6H,1-5,7-8H2,(H,11,12)/b9-6+
- InChI Key： GMYQXMNHRFIHNS-RMKNXTFCSA-N
- SMILES： OC(CC1=CCCCCCC1)=O |t:3|
Computed Properties
- Exact Mass: 168.11508
- Monoisotopic Mass: 168.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 182
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.6
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
Related Literature
-
Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
-
Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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