3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid

C20H22O3 — CID 175043499

IUPAC3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid
SMILESCC=CC(CC(=O)O)c1ccc(Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H22O3/c1-2-3-19(13-20(22)23)18-10-8-16(9-11-18)12-15-4-6-17(14-21)7-5-15/h2-11,19,21H,12-14H2,1H3,(H,22,23)
InChIKeyHUSCKVYRFIHRAP-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.90
Rot. Bonds7

About 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid

3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid (PubChem CID 175043499) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid.

Molecular Properties

Compound Name3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid
PubChem CID175043499
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid
SMILESCC=CC(CC(=O)O)c1ccc(Cc2ccc(CO)cc2)cc1
InChIInChI=1S/C20H22O3/c1-2-3-19(13-20(22)23)18-10-8-16(9-11-18)12-15-4-6-17(14-21)7-5-15/h2-11,19,21H,12-14H2,1H3,(H,22,23)
InChIKeyHUSCKVYRFIHRAP-UHFFFAOYSA-N
XLogP3.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-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

3-(4-hydroxyphenyl)hex-4-enoic acid
CID 68735439
ethyl 3-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]hex-4-enoate
CID 141479673
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-ynoic acid
CID 130331840
(3R)-3-(3-hydroxyphenyl)hex-4-enoic acid
CID 67430735
(E,3S)-3-(2,5-dimethylphenyl)hex-4-enoic acid
CID 157245480
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479667
2-[4-(hydroxymethyl)phenyl]-3-oxopropanoic acid
CID 54207063
methyl 3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 68734059
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340
4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
(Z)-5-[benzyl(dimethyl)silyl]-3-phenylpent-4-enoic acid
CID 177428351

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid?
The IUPAC name of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid (CID 175043499) is 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid.
What is the SMILES notation for 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid?
The canonical SMILES for 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid is CC=CC(CC(=O)O)c1ccc(Cc2ccc(CO)cc2)cc1.
What is the InChIKey of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid?
The InChIKey is HUSCKVYRFIHRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-2-3-19(13-20(22)23)18-10-8-16(9-11-18)12-15-4-6-17(14-21)7-5-15/h2-11,19,21H,12-14H2,1H3,(H,22,23).
What are the key properties of 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid?
3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid has a molecular weight of 310.39 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(hydroxymethyl)phenyl]methyl]phenyl]hex-4-enoic acid is sourced from PubChem (CID 175043499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).