6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C10H14O2 — CID 21114733

IUPAC6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C10H14O2/c1-3-10(2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12)
InChIKeyINYKEPQDESEQFC-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.23
Rot. Bonds2

About 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21114733) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21114733
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(C)C=CC=CC1C(=O)O
InChIInChI=1S/C10H14O2/c1-3-10(2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12)
InChIKeyINYKEPQDESEQFC-UHFFFAOYSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6-ethyl-6-methylcyclohexa-2,4-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 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 21114733) is 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CCC1(C)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is INYKEPQDESEQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-3-10(2)7-5-4-6-8(10)9(11)12/h4-8H,3H2,1-2H3,(H,11,12).
What are the key properties of 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 166.22 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21114733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).