6-(3-oxobutan-2-yl)-4H-chromen-3-one

C13H14O3 — CID 58541020

IUPAC6-(3-oxobutan-2-yl)-4H-chromen-3-one
SMILESCC(=O)C(C)c1ccc2c(c1)CC(=O)CO2
InChIInChI=1S/C13H14O3/c1-8(9(2)14)10-3-4-13-11(5-10)6-12(15)7-16-13/h3-5,8H,6-7H2,1-2H3
InChIKeyPUEWXEXARFATSP-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.88
Rot. Bonds2

About 6-(3-oxobutan-2-yl)-4H-chromen-3-one

6-(3-oxobutan-2-yl)-4H-chromen-3-one (PubChem CID 58541020) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-(3-oxobutan-2-yl)-4H-chromen-3-one.

Molecular Properties

Compound Name6-(3-oxobutan-2-yl)-4H-chromen-3-one
PubChem CID58541020
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-(3-oxobutan-2-yl)-4H-chromen-3-one
SMILESCC(=O)C(C)c1ccc2c(c1)CC(=O)CO2
InChIInChI=1S/C13H14O3/c1-8(9(2)14)10-3-4-13-11(5-10)6-12(15)7-16-13/h3-5,8H,6-7H2,1-2H3
InChIKeyPUEWXEXARFATSP-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide
CID 159129207
6-propan-2-yl-4H-chromen-3-one
CID 82603351
6-[hydroxy(methoxy)methyl]-4H-chromen-3-one
CID 139371512
6-(2-methylpropyl)-4H-chromen-3-one
CID 159015525
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4H-chromen-3-one
CID 158563399
7-acetyl-4,5-dihydro-1-benzoxepin-3-one
CID 11264169
2-(1,3-benzoxathiol-5-yl)propanoic acid
CID 117300420
3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile
CID 159782681
6-[4-[(R)-(3-methoxyphenyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one
CID 161120647
6-[4-[(S)-(6-fluoro-3-pyridinyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one;6-[4-[(R)-(6-fluoro-3-pyridinyl)-phenylmethyl]piperidine-1-carbonyl]-4H-chromen-3-one
CID 159500601
(2S)-2-(2-oxo-1,3-dihydroindol-5-yl)propanoic acid
CID 95438818

Frequently Asked Questions

What is the IUPAC name of 6-(3-oxobutan-2-yl)-4H-chromen-3-one?
The IUPAC name of 6-(3-oxobutan-2-yl)-4H-chromen-3-one (CID 58541020) is 6-(3-oxobutan-2-yl)-4H-chromen-3-one.
What is the SMILES notation for 6-(3-oxobutan-2-yl)-4H-chromen-3-one?
The canonical SMILES for 6-(3-oxobutan-2-yl)-4H-chromen-3-one is CC(=O)C(C)c1ccc2c(c1)CC(=O)CO2.
What is the InChIKey of 6-(3-oxobutan-2-yl)-4H-chromen-3-one?
The InChIKey is PUEWXEXARFATSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-8(9(2)14)10-3-4-13-11(5-10)6-12(15)7-16-13/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 6-(3-oxobutan-2-yl)-4H-chromen-3-one?
6-(3-oxobutan-2-yl)-4H-chromen-3-one has a molecular weight of 218.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxobutan-2-yl)-4H-chromen-3-one is sourced from PubChem (CID 58541020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).