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

C9H14O2 — CID 11457803

IUPAC3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)O)CC1
InChIInChI=1S/C9H14O2/c1-6-3-4-8(9(10)11)5-7(6)2/h8H,3-5H2,1-2H3,(H,10,11)
InChIKeyRKHBXKQTJHREJG-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds1

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

3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 11457803) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID11457803
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)O)CC1
InChIInChI=1S/C9H14O2/c1-6-3-4-8(9(10)11)5-7(6)2/h8H,3-5H2,1-2H3,(H,10,11)
InChIKeyRKHBXKQTJHREJG-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
(R)-(+)-citronellic acid
CID 6999957
(S)-(-)-Citronellic acid
CID 6999955
4-Methyl-3-cyclohexene-1-carboxylic Acid
CID 20350
(E)-3,7,11-trimethyl-6,10-dodecadienoic acid
CID 10105638
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1,3,4-Trimethylcyclohex-3-ene-1-carboxylic acid
CID 85968414
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
4,8-Dimethylnon-7-enoic acid
CID 14391383
5,9-Dimethyldec-8-enoic acid
CID 21612893

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 11457803) is 3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethylcyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)O)CC1.
What is the InChIKey of 3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is RKHBXKQTJHREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-3-4-8(9(10)11)5-7(6)2/h8H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
3,4-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 3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11457803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).