3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid

C20H30O3 — CID 162811116

IUPAC3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid
SMILESC=CC1(C)C=CC(C2(C)CCCC(C)(C(=O)O)C2CC=O)CC1
InChIInChI=1S/C20H30O3/c1-5-18(2)12-7-15(8-13-18)19(3)10-6-11-20(4,17(22)23)16(19)9-14-21/h5,7,12,14-16H,1,6,8-11,13H2,2-4H3,(H,22,23)
InChIKeyKDCCYZVCXGVSJS-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.63
Rot. Bonds5

About 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid

3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid (PubChem CID 162811116) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid
PubChem CID162811116
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid
SMILESC=CC1(C)C=CC(C2(C)CCCC(C)(C(=O)O)C2CC=O)CC1
InChIInChI=1S/C20H30O3/c1-5-18(2)12-7-15(8-13-18)19(3)10-6-11-20(4,17(22)23)16(19)9-14-21/h5,7,12,14-16H,1,6,8-11,13H2,2-4H3,(H,22,23)
InChIKeyKDCCYZVCXGVSJS-UHFFFAOYSA-N
XLogP4.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 101027922
(1S,4aS,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 6553337
(1S,4aS,4bR,7R,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162876383
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methyl-5-oxopent-2-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162936509
(3R,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 100955925
7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 163057472
(1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 22092
5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 74338053
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 121225492
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154497753
methyl (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 101027918
7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 577913

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid (CID 162811116) is 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid is C=CC1(C)C=CC(C2(C)CCCC(C)(C(=O)O)C2CC=O)CC1.
What is the InChIKey of 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid?
The InChIKey is KDCCYZVCXGVSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-18(2)12-7-15(8-13-18)19(3)10-6-11-20(4,17(22)23)16(19)9-14-21/h5,7,12,14-16H,1,6,8-11,13H2,2-4H3,(H,22,23).
What are the key properties of 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid?
3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenyl-4-methylcyclohex-2-en-1-yl)-1,3-dimethyl-2-(2-oxoethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162811116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).