7-methyl-3-(3-methylbut-2-enyl)chromen-2-one

C15H16O2 — CID 134990013

IUPAC7-methyl-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1cc2ccc(C)cc2oc1=O
InChIInChI=1S/C15H16O2/c1-10(2)4-6-13-9-12-7-5-11(3)8-14(12)17-15(13)16/h4-5,7-9H,6H2,1-3H3
InChIKeyZJRJYUJUKXDBOH-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.61
Rot. Bonds2

About 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one

7-methyl-3-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 134990013) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name7-methyl-3-(3-methylbut-2-enyl)chromen-2-one
PubChem CID134990013
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name7-methyl-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1cc2ccc(C)cc2oc1=O
InChIInChI=1S/C15H16O2/c1-10(2)4-6-13-9-12-7-5-11(3)8-14(12)17-15(13)16/h4-5,7-9H,6H2,1-3H3
InChIKeyZJRJYUJUKXDBOH-UHFFFAOYSA-N
XLogP3.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one
CID 134912179
7-methyl-6-(3-methylbut-2-enyl)chromen-2-one
CID 134989730
6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 102156895
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525
(7-methyl-2-oxochromen-3-yl)methyl hypoiodite
CID 155721397
6-methyl-3-prop-2-enylchromen-2-one
CID 101488026
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
CID 122362393
1-(6-methyl-1-benzofuran-2-yl)ethanone
CID 159473013
3-(2-hydroxyphenyl)-7-methylchromen-2-one
CID 164686833
methyl 7-methyl-2-oxochromene-3-carboxylate
CID 142114128
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
CID 163473070
3-[(2-hydroxy-5-methylphenyl)methyl]chromen-2-one
CID 10355547

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one (CID 134990013) is 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one is CC(C)=CCc1cc2ccc(C)cc2oc1=O.
What is the InChIKey of 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is ZJRJYUJUKXDBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-10(2)4-6-13-9-12-7-5-11(3)8-14(12)17-15(13)16/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one?
7-methyl-3-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 228.29 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 134990013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).