2-[4-(2-methylundecoxy)phenyl]propanoic acid

C21H34O3 — CID 58795117

IUPAC2-[4-(2-methylundecoxy)phenyl]propanoic acid
SMILESCCCCCCCCCC(C)COc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-17(2)16-24-20-14-12-19(13-15-20)18(3)21(22)23/h12-15,17-18H,4-11,16H2,1-3H3,(H,22,23)
InChIKeyXSOGNLHXAHHYEC-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.03
Rot. Bonds13

About 2-[4-(2-methylundecoxy)phenyl]propanoic acid

2-[4-(2-methylundecoxy)phenyl]propanoic acid (PubChem CID 58795117) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-[4-(2-methylundecoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylundecoxy)phenyl]propanoic acid
PubChem CID58795117
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-[4-(2-methylundecoxy)phenyl]propanoic acid
SMILESCCCCCCCCCC(C)COc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-17(2)16-24-20-14-12-19(13-15-20)18(3)21(22)23/h12-15,17-18H,4-11,16H2,1-3H3,(H,22,23)
InChIKeyXSOGNLHXAHHYEC-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(2-methylundecoxy)phenyl]propanoic 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-[4-(2-methylheptoxy)phenyl]acetic acid
CID 54140493
2,6-dimethyldodecoxybenzene
CID 163303723
2,6-dimethyltetradecoxybenzene
CID 163303720
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-[4-(methoxymethoxy)phenyl]propanoic acid
CID 117046311
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046
(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
octan-3-yl 2-(4-phenylmethoxyphenyl)propanoate
CID 150364577
N-[[4-(2-methylpentoxy)phenyl]methyl]-2-phenylpropanamide
CID 129058692

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylundecoxy)phenyl]propanoic acid?
The IUPAC name of 2-[4-(2-methylundecoxy)phenyl]propanoic acid (CID 58795117) is 2-[4-(2-methylundecoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylundecoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylundecoxy)phenyl]propanoic acid is CCCCCCCCCC(C)COc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(2-methylundecoxy)phenyl]propanoic acid?
The InChIKey is XSOGNLHXAHHYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-17(2)16-24-20-14-12-19(13-15-20)18(3)21(22)23/h12-15,17-18H,4-11,16H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-(2-methylundecoxy)phenyl]propanoic acid?
2-[4-(2-methylundecoxy)phenyl]propanoic acid has a molecular weight of 334.50 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylundecoxy)phenyl]propanoic acid is sourced from PubChem (CID 58795117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).