3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one

C14H12O4 — CID 132990964

IUPAC3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one
SMILESCC(=O)C=C(O)c1cc2cc(C)ccc2oc1=O
InChIInChI=1S/C14H12O4/c1-8-3-4-13-10(5-8)7-11(14(17)18-13)12(16)6-9(2)15/h3-7,16H,1-2H3
InChIKeyVXHBCWVQDHYTGT-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.59
Rot. Bonds2

About 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one

3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one (PubChem CID 132990964) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one
PubChem CID132990964
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one
SMILESCC(=O)C=C(O)c1cc2cc(C)ccc2oc1=O
InChIInChI=1S/C14H12O4/c1-8-3-4-13-10(5-8)7-11(14(17)18-13)12(16)6-9(2)15/h3-7,16H,1-2H3
InChIKeyVXHBCWVQDHYTGT-UHFFFAOYSA-N
XLogP2.59
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-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

N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377
6-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 100794324
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 15549614
6-methyl-3-[(E)-prop-1-enyl]chromen-2-one
CID 135210411
2-oxochromene-3,6-dicarboxylic acid
CID 22966
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
CID 10829157
N-(1,3-benzodioxol-5-yl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794451
6-methyl-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794460
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
N-(2,5-dimethoxyphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794447
N-(4-butylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794539

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one?
The IUPAC name of 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one (CID 132990964) is 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one.
What is the SMILES notation for 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one?
The canonical SMILES for 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one is CC(=O)C=C(O)c1cc2cc(C)ccc2oc1=O.
What is the InChIKey of 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one?
The InChIKey is VXHBCWVQDHYTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-8-3-4-13-10(5-8)7-11(14(17)18-13)12(16)6-9(2)15/h3-7,16H,1-2H3.
What are the key properties of 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one?
3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one has a molecular weight of 244.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-oxobut-1-enyl)-6-methylchromen-2-one is sourced from PubChem (CID 132990964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).