3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid

C15H16O2 — CID 150890312

IUPAC3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(C)CC=CC(C(=O)O)=C1c1ccccc1
InChIInChI=1S/C15H16O2/c1-15(2)10-6-9-12(14(16)17)13(15)11-7-4-3-5-8-11/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyKXWQXAXOTDLDRB-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.51
Rot. Bonds2

About 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid

3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 150890312) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID150890312
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(C)CC=CC(C(=O)O)=C1c1ccccc1
InChIInChI=1S/C15H16O2/c1-15(2)10-6-9-12(14(16)17)13(15)11-7-4-3-5-8-11/h3-9H,10H2,1-2H3,(H,16,17)
InChIKeyKXWQXAXOTDLDRB-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,3-dimethyl-2-phenylcyclohexa-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

Related Compounds

2-ethyl-6,6-dimethyl-1-phenylcyclohexa-1,3-diene
CID 150694996
6-bromo-2,6-dimethyl-1-phenylcyclohexa-1,3-diene
CID 175201885
(1-methylcyclopent-3-en-1-yl)-phenylmethanone
CID 11106063
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
N-[2-(dimethylamino)-2-methyl-1-phenylpropyl]-2,3,3-trimethylcyclohexa-1,5-diene-1-carboxamide
CID 143249841
1-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70699977
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
6,6-dimethyl-7-phenyl-5H-1,3-benzodioxole
CID 154016190
1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
CID 65353087
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
4,4-dimethyl-2,3-diphenylcyclobut-2-en-1-one
CID 13382755

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid (CID 150890312) is 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid is CC1(C)CC=CC(C(=O)O)=C1c1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is KXWQXAXOTDLDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-15(2)10-6-9-12(14(16)17)13(15)11-7-4-3-5-8-11/h3-9H,10H2,1-2H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid?
3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 150890312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).