2-butyl-2-(2-hydroxyphenyl)heptanoic acid

C17H26O3 — CID 87233562

IUPAC2-butyl-2-(2-hydroxyphenyl)heptanoic acid
SMILESCCCCCC(CCCC)(C(=O)O)c1ccccc1O
InChIInChI=1S/C17H26O3/c1-3-5-9-13-17(16(19)20,12-6-4-2)14-10-7-8-11-15(14)18/h7-8,10-11,18H,3-6,9,12-13H2,1-2H3,(H,19,20)
InChIKeyZULHGZSVNKJWCG-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.49
Rot. Bonds9

About 2-butyl-2-(2-hydroxyphenyl)heptanoic acid

2-butyl-2-(2-hydroxyphenyl)heptanoic acid (PubChem CID 87233562) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-butyl-2-(2-hydroxyphenyl)heptanoic acid.

Molecular Properties

Compound Name2-butyl-2-(2-hydroxyphenyl)heptanoic acid
PubChem CID87233562
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-butyl-2-(2-hydroxyphenyl)heptanoic acid
SMILESCCCCCC(CCCC)(C(=O)O)c1ccccc1O
InChIInChI=1S/C17H26O3/c1-3-5-9-13-17(16(19)20,12-6-4-2)14-10-7-8-11-15(14)18/h7-8,10-11,18H,3-6,9,12-13H2,1-2H3,(H,19,20)
InChIKeyZULHGZSVNKJWCG-UHFFFAOYSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-2-(2-hydroxyphenyl)heptanoic 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-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
CID 158765235
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
2-(aminomethyl)-2-(2-methylphenyl)hexanoic acid
CID 106509081
2-(6-ethylundecan-6-yl)phenol
CID 87183650
2-[2-(2-hydroxyphenyl)octan-2-yl]phenol
CID 22402788
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
2-butyl-2-phenylpentanedioic acid
CID 67892428
2-(2-oxoethyl)-2-phenyltetradecanoic acid
CID 175108825
2-(1,1-diphenoxynonyl)phenol
CID 66866946
2-nonyl-2-phenylpropanedioic acid
CID 70554602
3-butyl-3-phenylheptan-2-one
CID 11776692

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(2-hydroxyphenyl)heptanoic acid?
The IUPAC name of 2-butyl-2-(2-hydroxyphenyl)heptanoic acid (CID 87233562) is 2-butyl-2-(2-hydroxyphenyl)heptanoic acid.
What is the SMILES notation for 2-butyl-2-(2-hydroxyphenyl)heptanoic acid?
The canonical SMILES for 2-butyl-2-(2-hydroxyphenyl)heptanoic acid is CCCCCC(CCCC)(C(=O)O)c1ccccc1O.
What is the InChIKey of 2-butyl-2-(2-hydroxyphenyl)heptanoic acid?
The InChIKey is ZULHGZSVNKJWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-5-9-13-17(16(19)20,12-6-4-2)14-10-7-8-11-15(14)18/h7-8,10-11,18H,3-6,9,12-13H2,1-2H3,(H,19,20).
What are the key properties of 2-butyl-2-(2-hydroxyphenyl)heptanoic acid?
2-butyl-2-(2-hydroxyphenyl)heptanoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2-hydroxyphenyl)heptanoic acid is sourced from PubChem (CID 87233562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).