(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one

C13H16O3 — CID 135038197

IUPAC(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one
SMILESCO/C=C(\C)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(9-16-2)12(14)8-13(15)11-6-4-3-5-7-11/h3-7,9,13,15H,8H2,1-2H3/b10-9+
InChIKeyVIBQXPSMXIOJGG-MDZDMXLPSA-N
MW220.27 g/mol
LogP2.23
Rot. Bonds5

About (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one

(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one (PubChem CID 135038197) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one
PubChem CID135038197
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one
SMILESCO/C=C(\C)C(=O)CC(O)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(9-16-2)12(14)8-13(15)11-6-4-3-5-7-11/h3-7,9,13,15H,8H2,1-2H3/b10-9+
InChIKeyVIBQXPSMXIOJGG-MDZDMXLPSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one 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 (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
CID 102408394
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
(1R,4R)-1-hydroxy-4-methyl-1-phenylhexan-3-one
CID 131864107
(1R,4S)-1,5-dihydroxy-4-methyl-1-phenylpentan-3-one
CID 139089580
(5-hydroxy-3-oxo-5-phenylpentan-2-yl) acetate
CID 101451828
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one?
The IUPAC name of (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one (CID 135038197) is (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one.
What is the SMILES notation for (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one?
The canonical SMILES for (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one is CO/C=C(\C)C(=O)CC(O)c1ccccc1.
What is the InChIKey of (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one?
The InChIKey is VIBQXPSMXIOJGG-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(9-16-2)12(14)8-13(15)11-6-4-3-5-7-11/h3-7,9,13,15H,8H2,1-2H3/b10-9+.
What are the key properties of (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one?
(E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one has a molecular weight of 220.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-1-methoxy-2-methyl-5-phenylpent-1-en-3-one is sourced from PubChem (CID 135038197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).