3,4-dimethylcyclohexane-1-carboxylic acid

C9H16O2 — CID 23039924

IUPAC3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)CC1C
InChIInChI=1S/C9H16O2/c1-6-3-4-8(9(10)11)5-7(6)2/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyHQZRFFDOIJVEFB-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.14
Rot. Bonds1

About 3,4-dimethylcyclohexane-1-carboxylic acid

3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 23039924) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID23039924
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)CC1C
InChIInChI=1S/C9H16O2/c1-6-3-4-8(9(10)11)5-7(6)2/h6-8H,3-5H2,1-2H3,(H,10,11)
InChIKeyHQZRFFDOIJVEFB-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 3,4-dimethylcyclohexane-1-carboxylic acid (CID 23039924) is 3,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4-dimethylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)CC1C.
What is the InChIKey of 3,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is HQZRFFDOIJVEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-3-4-8(9(10)11)5-7(6)2/h6-8H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3,4-dimethylcyclohexane-1-carboxylic acid?
3,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 156.22 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 23039924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).