3-butyl-8-methylchromen-2-one

C14H16O2 — CID 162411292

IUPAC3-butyl-8-methylchromen-2-one
SMILESCCCCc1cc2cccc(C)c2oc1=O
InChIInChI=1S/C14H16O2/c1-3-4-7-12-9-11-8-5-6-10(2)13(11)16-14(12)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQZNDBMCNDAMNOH-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.44
Rot. Bonds3

About 3-butyl-8-methylchromen-2-one

3-butyl-8-methylchromen-2-one (PubChem CID 162411292) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-butyl-8-methylchromen-2-one.

Molecular Properties

Compound Name3-butyl-8-methylchromen-2-one
PubChem CID162411292
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-butyl-8-methylchromen-2-one
SMILESCCCCc1cc2cccc(C)c2oc1=O
InChIInChI=1S/C14H16O2/c1-3-4-7-12-9-11-8-5-6-10(2)13(11)16-14(12)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyQZNDBMCNDAMNOH-UHFFFAOYSA-N
XLogP3.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-8-(4-propylphenyl)chromen-2-one
CID 91339794
2-butylbenzo[f]chromen-3-one
CID 162410575
5,8-dimethyl-3-propylchromen-2-one
CID 138453827
2-butyl-3-methylnaphthalene
CID 173304138
3-butyl-6-fluorochromen-2-one
CID 162411608
3-hexyl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-2,7,12-trione
CID 122183423
3-butyl-8-hydroxy-1H-quinolin-2-one
CID 160626954
N-(2-ethylphenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794147
1-(7-methyl-1-benzofuran-2-yl)ethanone
CID 14468440
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
N-butan-2-yl-8-methyl-2-oxochromene-3-carboxamide
CID 133155176
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794085

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-methylchromen-2-one?
The IUPAC name of 3-butyl-8-methylchromen-2-one (CID 162411292) is 3-butyl-8-methylchromen-2-one.
What is the SMILES notation for 3-butyl-8-methylchromen-2-one?
The canonical SMILES for 3-butyl-8-methylchromen-2-one is CCCCc1cc2cccc(C)c2oc1=O.
What is the InChIKey of 3-butyl-8-methylchromen-2-one?
The InChIKey is QZNDBMCNDAMNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-4-7-12-9-11-8-5-6-10(2)13(11)16-14(12)15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 3-butyl-8-methylchromen-2-one?
3-butyl-8-methylchromen-2-one has a molecular weight of 216.28 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-methylchromen-2-one is sourced from PubChem (CID 162411292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).