5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid

C20H30O2 — CID 175871242

IUPAC5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccccc1CCCCC1CC1)C(=O)O
InChIInChI=1S/C20H30O2/c1-20(2,19(21)22)15-7-12-18-11-6-5-10-17(18)9-4-3-8-16-13-14-16/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3,(H,21,22)
InChIKeyZJRJFZLOQISBEW-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.24
Rot. Bonds10

About 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid

5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 175871242) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
PubChem CID175871242
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccccc1CCCCC1CC1)C(=O)O
InChIInChI=1S/C20H30O2/c1-20(2,19(21)22)15-7-12-18-11-6-5-10-17(18)9-4-3-8-16-13-14-16/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3,(H,21,22)
InChIKeyZJRJFZLOQISBEW-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic 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

6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
CID 166652827
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
CID 157308896
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
CID 142228600
1-[2-(4-cyclohexylbutyl)phenyl]ethanone
CID 102374896
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
4-cyclopropylbutylbenzene
CID 10261592

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid (CID 175871242) is 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid is CC(C)(CCCc1ccccc1CCCCC1CC1)C(=O)O.
What is the InChIKey of 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid?
The InChIKey is ZJRJFZLOQISBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-20(2,19(21)22)15-7-12-18-11-6-5-10-17(18)9-4-3-8-16-13-14-16/h5-6,10-11,16H,3-4,7-9,12-15H2,1-2H3,(H,21,22).
What are the key properties of 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid?
5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 302.46 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 175871242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).