1,4-dimethylcyclohex-3-ene-1-carboxylic acid

C9H14O2 — CID 12547637

IUPAC1,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C)(C(=O)O)CC1
InChIInChI=1S/C9H14O2/c1-7-3-5-9(2,6-4-7)8(10)11/h3H,4-6H2,1-2H3,(H,10,11)
InChIKeyHETMKSQFLULCKN-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds1

About 1,4-dimethylcyclohex-3-ene-1-carboxylic acid

1,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 12547637) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID12547637
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C)(C(=O)O)CC1
InChIInChI=1S/C9H14O2/c1-7-3-5-9(2,6-4-7)8(10)11/h3H,4-6H2,1-2H3,(H,10,11)
InChIKeyHETMKSQFLULCKN-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citronellic acid
CID 10402
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
(R)-(+)-citronellic acid
CID 6999957
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetic acid
CID 117235
1-Methylcyclohex-3-ene-1-carboxylic acid
CID 86046
(S)-(-)-Citronellic acid
CID 6999955
4-Methyl-3-cyclohexene-1-carboxylic Acid
CID 20350
1,3,4-Trimethylcyclohex-3-ene-1-carboxylic acid
CID 85968414
3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
CID 100881
3,3,5-Trimethyl-4-cyclohexene-1,2-dicarboxylic acid
CID 2827410
Cyclohex-2-en-1-ylacetic acid
CID 227350

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 12547637) is 1,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HETMKSQFLULCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7-3-5-9(2,6-4-7)8(10)11/h3H,4-6H2,1-2H3,(H,10,11).
What are the key properties of 1,4-dimethylcyclohex-3-ene-1-carboxylic acid?
1,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 12547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).