4-methyl-3-(2-methylpropyl)chromen-2-one

C14H16O2 — CID 170712354

IUPAC4-methyl-3-(2-methylpropyl)chromen-2-one
SMILESCc1c(CC(C)C)c(=O)oc2ccccc12
InChIInChI=1S/C14H16O2/c1-9(2)8-12-10(3)11-6-4-5-7-13(11)16-14(12)15/h4-7,9H,8H2,1-3H3
InChIKeyFXXNYHMVINFODQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.30
Rot. Bonds2

About 4-methyl-3-(2-methylpropyl)chromen-2-one

4-methyl-3-(2-methylpropyl)chromen-2-one (PubChem CID 170712354) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-methyl-3-(2-methylpropyl)chromen-2-one.

Molecular Properties

Compound Name4-methyl-3-(2-methylpropyl)chromen-2-one
PubChem CID170712354
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name4-methyl-3-(2-methylpropyl)chromen-2-one
SMILESCc1c(CC(C)C)c(=O)oc2ccccc12
InChIInChI=1S/C14H16O2/c1-9(2)8-12-10(3)11-6-4-5-7-13(11)16-14(12)15/h4-7,9H,8H2,1-3H3
InChIKeyFXXNYHMVINFODQ-UHFFFAOYSA-N
XLogP3.30
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.30
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-(methoxymethoxy)-4-methylchromen-2-one
CID 90835819
(2S)-2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 6922533
2-[4-methyl-3-(2-methylpropyl)-2-oxochromen-7-yl]oxypropanoate
CID 3706072
3,4-diethylchromen-2-one
CID 11680028
5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one
CID 5182860
3-(2-methylpropyl)-2-phenyl-1-benzofuran
CID 11572364
3-(2-methylpropyl)-1-benzofuran-2-sulfonyl chloride
CID 98770576
1,2-dimethyl-3,4-bis(2-methylpropyl)naphthalene
CID 150801915
4-hydroxy-3-methylchromen-2-one
CID 54687016
4-(dimethylamino)-3-methylchromen-2-one
CID 87273287
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
CID 121000083
(4-methyl-2-oxochromen-3-yl) propanoate
CID 155490260

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylpropyl)chromen-2-one?
The IUPAC name of 4-methyl-3-(2-methylpropyl)chromen-2-one (CID 170712354) is 4-methyl-3-(2-methylpropyl)chromen-2-one.
What is the SMILES notation for 4-methyl-3-(2-methylpropyl)chromen-2-one?
The canonical SMILES for 4-methyl-3-(2-methylpropyl)chromen-2-one is Cc1c(CC(C)C)c(=O)oc2ccccc12.
What is the InChIKey of 4-methyl-3-(2-methylpropyl)chromen-2-one?
The InChIKey is FXXNYHMVINFODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9(2)8-12-10(3)11-6-4-5-7-13(11)16-14(12)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methylpropyl)chromen-2-one?
4-methyl-3-(2-methylpropyl)chromen-2-one has a molecular weight of 216.28 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylpropyl)chromen-2-one is sourced from PubChem (CID 170712354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).