(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid

C17H24O3 — CID 44605342

IUPAC(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid
SMILESCCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)O
InChIInChI=1S/C17H24O3/c1-3-4-5-8-16(18)15-12-13(2)10-11-14(15)7-6-9-17(19)20/h6-7,10-12,16,18H,3-5,8-9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyUPEPIFABRQWHTB-VOTSOKGWSA-N
MW276.38 g/mol
LogP4.10
Rot. Bonds8

About (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid

(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid (PubChem CID 44605342) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid
PubChem CID44605342
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid
SMILESCCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)O
InChIInChI=1S/C17H24O3/c1-3-4-5-8-16(18)15-12-13(2)10-11-14(15)7-6-9-17(19)20/h6-7,10-12,16,18H,3-5,8-9H2,1-2H3,(H,19,20)/b7-6+
InChIKeyUPEPIFABRQWHTB-VOTSOKGWSA-N
XLogP4.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic 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

methyl (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoate
CID 44605344
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
4-(2-hydroxy-5-methylphenyl)but-3-enoic acid
CID 170483189
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
4-[2-[(3R)-3-hydroxyhex-1-enyl]-4-methylphenyl]but-3-enamide
CID 162918143
1-(2-methoxy-5-methylphenyl)decan-1-ol
CID 65427724
(E,6R)-6-hydroxydodec-3-enoic acid
CID 87722437
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
1-(2-methoxy-5-methylphenyl)pentan-1-ol
CID 61080930
5-hydroxy-5-[2-(5-hydroxytrideca-1,3-dienyl)phenyl]pentanoic acid
CID 54544645
1-(2-fluoro-4-methylphenyl)pentan-1-ol
CID 115783255

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid?
The IUPAC name of (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid (CID 44605342) is (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid is CCCCCC(O)c1cc(C)ccc1/C=C/CC(=O)O.
What is the InChIKey of (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid?
The InChIKey is UPEPIFABRQWHTB-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-5-8-16(18)15-12-13(2)10-11-14(15)7-6-9-17(19)20/h6-7,10-12,16,18H,3-5,8-9H2,1-2H3,(H,19,20)/b7-6+.
What are the key properties of (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid?
(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid is sourced from PubChem (CID 44605342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).