4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one

C13H14O3 — CID 12722577

IUPAC4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CC(C)(C)O)cc1
InChIInChI=1S/C13H14O3/c1-13(2,15)9-8-12(14)10-4-6-11(16-3)7-5-10/h4-7,15H,1-3H3
InChIKeyLPGRHTYMHCLMPU-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.65
Rot. Bonds2

About 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one

4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one (PubChem CID 12722577) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one.

Molecular Properties

Compound Name4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
PubChem CID12722577
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CC(C)(C)O)cc1
InChIInChI=1S/C13H14O3/c1-13(2,15)9-8-12(14)10-4-6-11(16-3)7-5-10/h4-7,15H,1-3H3
InChIKeyLPGRHTYMHCLMPU-UHFFFAOYSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
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dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
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1-(4-methoxyphenyl)-3-(N-methylanilino)prop-2-yn-1-one
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1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one?
The IUPAC name of 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one (CID 12722577) is 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one.
What is the SMILES notation for 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one?
The canonical SMILES for 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one is COc1ccc(C(=O)C#CC(C)(C)O)cc1.
What is the InChIKey of 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one?
The InChIKey is LPGRHTYMHCLMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2,15)9-8-12(14)10-4-6-11(16-3)7-5-10/h4-7,15H,1-3H3.
What are the key properties of 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one?
4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one has a molecular weight of 218.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one is sourced from PubChem (CID 12722577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).