2-(3,3-dimethylcyclohexylidene)acetic acid

C10H16O2 — CID 54038066

IUPAC2-(3,3-dimethylcyclohexylidene)acetic acid
SMILESCC1(C)CCCC(=CC(=O)O)C1
InChIInChI=1S/C10H16O2/c1-10(2)5-3-4-8(7-10)6-9(11)12/h6H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyLKJIOHQBVGRPCO-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.60
Rot. Bonds1

About 2-(3,3-dimethylcyclohexylidene)acetic acid

2-(3,3-dimethylcyclohexylidene)acetic acid (PubChem CID 54038066) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(3,3-dimethylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-(3,3-dimethylcyclohexylidene)acetic acid
PubChem CID54038066
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(3,3-dimethylcyclohexylidene)acetic acid
SMILESCC1(C)CCCC(=CC(=O)O)C1
InChIInChI=1S/C10H16O2/c1-10(2)5-3-4-8(7-10)6-9(11)12/h6H,3-5,7H2,1-2H3,(H,11,12)
InChIKeyLKJIOHQBVGRPCO-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Retinoic Acid
CID 444795
9-Cis-Retinoic Acid
CID 449171
Isotretinoin
CID 5282379
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 5538
Retinyl Ester
CID 5460164
9,13-Di-cis-retinoic acid
CID 6419708
11-cis-Retinoic acid
CID 9796370
3-Cyclohexyl-2-butenoic acid
CID 71704
(2E)-3-(2,6,6-trimethylcyclohex-1-en-1-yl)prop-2-enoic acid
CID 5383969
14-Methyl-all-trans-retinoic acid
CID 15125882
(2E)-3-(adamantan-1-yl)but-2-enoic acid
CID 5713332
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,4,6,8-tetraenoic acid
CID 44579059

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylcyclohexylidene)acetic acid?
The IUPAC name of 2-(3,3-dimethylcyclohexylidene)acetic acid (CID 54038066) is 2-(3,3-dimethylcyclohexylidene)acetic acid.
What is the SMILES notation for 2-(3,3-dimethylcyclohexylidene)acetic acid?
The canonical SMILES for 2-(3,3-dimethylcyclohexylidene)acetic acid is CC1(C)CCCC(=CC(=O)O)C1.
What is the InChIKey of 2-(3,3-dimethylcyclohexylidene)acetic acid?
The InChIKey is LKJIOHQBVGRPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)5-3-4-8(7-10)6-9(11)12/h6H,3-5,7H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,3-dimethylcyclohexylidene)acetic acid?
2-(3,3-dimethylcyclohexylidene)acetic acid has a molecular weight of 168.24 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylcyclohexylidene)acetic acid is sourced from PubChem (CID 54038066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).