5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid

C17H22O3 — CID 24973011

IUPAC5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCC1C(c2ccc(OC)cc2)=CCC(C(=O)O)C1C
InChIInChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,10-11,14-15H,4,9H2,1-3H3,(H,18,19)
InChIKeyHTOKYQRCFOHQII-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.85
Rot. Bonds4

About 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid

5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 24973011) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID24973011
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCC1C(c2ccc(OC)cc2)=CCC(C(=O)O)C1C
InChIInChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,10-11,14-15H,4,9H2,1-3H3,(H,18,19)
InChIKeyHTOKYQRCFOHQII-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
CID 76961804
(1S,6R)-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxamide
CID 125489641
4-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 114512775
(1R,2R,4S)-2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentane-1-carboxylic acid
CID 125472318
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
4-ethyl-2-(4-methoxyphenyl)sulfanylcyclohexane-1-carboxylic acid
CID 63099271
(1S,6R)-6-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 737691
cis-(1S,2S)-2-[2-(4-methoxyphenyl)ethynyl]cyclopropane-1-carboxylic acid
CID 90673059
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835
2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117033541
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid (CID 24973011) is 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid is CCC1C(c2ccc(OC)cc2)=CCC(C(=O)O)C1C.
What is the InChIKey of 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HTOKYQRCFOHQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,10-11,14-15H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid?
5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(4-methoxyphenyl)-6-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 24973011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).