4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid

C25H36O2 — CID 137367486

IUPAC4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCC1(c2ccccc2CC(C)CC)C=CC(C(=O)O)C=C1
InChIInChI=1S/C25H36O2/c1-4-6-7-8-11-16-25(17-14-21(15-18-25)24(26)27)23-13-10-9-12-22(23)19-20(3)5-2/h9-10,12-15,17-18,20-21H,4-8,11,16,19H2,1-3H3,(H,26,27)
InChIKeyNPLWXCPUVGBCSC-UHFFFAOYSA-N
MW368.56 g/mol
LogP6.70
Rot. Bonds11

About 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid

4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 137367486) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID137367486
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid
SMILESCCCCCCCC1(c2ccccc2CC(C)CC)C=CC(C(=O)O)C=C1
InChIInChI=1S/C25H36O2/c1-4-6-7-8-11-16-25(17-14-21(15-18-25)24(26)27)23-13-10-9-12-22(23)19-20(3)5-2/h9-10,12-15,17-18,20-21H,4-8,11,16,19H2,1-3H3,(H,26,27)
InChIKeyNPLWXCPUVGBCSC-UHFFFAOYSA-N
XLogP6.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-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

4-methyl-4-(2-pentylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 137367516
4-(2-decylphenyl)-4-(difluoromethoxy)cyclohexa-2,5-diene-1-carboxylic acid
CID 67865787
4-(2-butoxyphenyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
CID 23171707
4-nonanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70298168
4-decanoyloxy-4-[2-[(2R)-octan-2-yl]oxycarbonylphenyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70301247
1-ethyl-2-(2-methylbutyl)benzene
CID 91267290
5-decyl-4-[2-[(2S)-2-methylbutyl]phenyl]pyridine-2-carboxylic acid
CID 67939212
4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70502512
2-(2-methyltetradecyl)phenol
CID 154276736
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-(1-hexyl-6-hydroxycyclohexa-2,4-dien-1-yl)phenol
CID 87513439

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid (CID 137367486) is 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid is CCCCCCCC1(c2ccccc2CC(C)CC)C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is NPLWXCPUVGBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-4-6-7-8-11-16-25(17-14-21(15-18-25)24(26)27)23-13-10-9-12-22(23)19-20(3)5-2/h9-10,12-15,17-18,20-21H,4-8,11,16,19H2,1-3H3,(H,26,27).
What are the key properties of 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid?
4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 368.56 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-4-[2-(2-methylbutyl)phenyl]cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 137367486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).