5-hydroxy-2-(2-phenylethylidene)pentanoic acid

C13H16O3 — CID 70540857

IUPAC5-hydroxy-2-(2-phenylethylidene)pentanoic acid
SMILESO=C(O)C(=CCc1ccccc1)CCCO
InChIInChI=1S/C13H16O3/c14-10-4-7-12(13(15)16)9-8-11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,15,16)
InChIKeyPMCCGTIIXPBOCU-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds6

About 5-hydroxy-2-(2-phenylethylidene)pentanoic acid

5-hydroxy-2-(2-phenylethylidene)pentanoic acid (PubChem CID 70540857) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-hydroxy-2-(2-phenylethylidene)pentanoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(2-phenylethylidene)pentanoic acid
PubChem CID70540857
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5-hydroxy-2-(2-phenylethylidene)pentanoic acid
SMILESO=C(O)C(=CCc1ccccc1)CCCO
InChIInChI=1S/C13H16O3/c14-10-4-7-12(13(15)16)9-8-11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,15,16)
InChIKeyPMCCGTIIXPBOCU-UHFFFAOYSA-N
XLogP2.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-hydroxy-2-(2-phenylethylidene)pentanoic 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-(hydroxymethyl)-5-phenylpent-2-enoic acid
CID 70470886
2-(3-hydroxypropyl)pent-2-enoic acid
CID 88785343
1-amino-3-phenylprop-1-en-1-ol
CID 67202427
4-methyl-7-phenylhept-4-en-1-ol
CID 71353866
2-chloro-4-phenylbut-2-en-1-ol
CID 54426656
ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
N-(2-benzylphenyl)-4-hydroxybutanamide
CID 79205131
4-hydroxy-N-[3-[(2-phenylacetyl)amino]phenyl]butanamide
CID 161300490
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid
CID 142091767
actinium;(Z)-4-phenylbut-2-en-2-ol
CID 22892787
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-phenylethylidene)pentanoic acid?
The IUPAC name of 5-hydroxy-2-(2-phenylethylidene)pentanoic acid (CID 70540857) is 5-hydroxy-2-(2-phenylethylidene)pentanoic acid.
What is the SMILES notation for 5-hydroxy-2-(2-phenylethylidene)pentanoic acid?
The canonical SMILES for 5-hydroxy-2-(2-phenylethylidene)pentanoic acid is O=C(O)C(=CCc1ccccc1)CCCO.
What is the InChIKey of 5-hydroxy-2-(2-phenylethylidene)pentanoic acid?
The InChIKey is PMCCGTIIXPBOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-10-4-7-12(13(15)16)9-8-11-5-2-1-3-6-11/h1-3,5-6,9,14H,4,7-8,10H2,(H,15,16).
What are the key properties of 5-hydroxy-2-(2-phenylethylidene)pentanoic acid?
5-hydroxy-2-(2-phenylethylidene)pentanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-phenylethylidene)pentanoic acid is sourced from PubChem (CID 70540857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).