4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid

C11H16O2 — CID 123692753

IUPAC4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)C1C=C(C(=O)O)C=CC1C
InChIInChI=1S/C11H16O2/c1-7(2)10-6-9(11(12)13)5-4-8(10)3/h4-8,10H,1-3H3,(H,12,13)
InChIKeyAKTJGQQGGUMXAU-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.48
Rot. Bonds2

About 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid

4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 123692753) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID123692753
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)C1C=C(C(=O)O)C=CC1C
InChIInChI=1S/C11H16O2/c1-7(2)10-6-9(11(12)13)5-4-8(10)3/h4-8,10H,1-3H3,(H,12,13)
InChIKeyAKTJGQQGGUMXAU-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid (CID 123692753) is 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid is CC(C)C1C=C(C(=O)O)C=CC1C.
What is the InChIKey of 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is AKTJGQQGGUMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7(2)10-6-9(11(12)13)5-4-8(10)3/h4-8,10H,1-3H3,(H,12,13).
What are the key properties of 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid?
4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 123692753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).