6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

C14H16O2 — CID 132545919

IUPAC6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCC(C)=CCc1cc2c(cc1C)C(=O)OC2
InChIInChI=1S/C14H16O2/c1-9(2)4-5-11-7-12-8-16-14(15)13(12)6-10(11)3/h4,6-7H,5,8H2,1-3H3
InChIKeyZUVALYPBBCLWRW-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.17
Rot. Bonds2

About 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (PubChem CID 132545919) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
PubChem CID132545919
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCC(C)=CCc1cc2c(cc1C)C(=O)OC2
InChIInChI=1S/C14H16O2/c1-9(2)4-5-11-7-12-8-16-14(15)13(12)6-10(11)3/h4,6-7H,5,8H2,1-3H3
InChIKeyZUVALYPBBCLWRW-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 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 ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-5-(2-hydroxyethyl)-3H-2-benzofuran-1-one
CID 66643895
7-methyl-6-(3-methylbut-2-enyl)chromen-2-one
CID 134989730
6-(3-hydroxyprop-1-enyl)-3H-2-benzofuran-1-one
CID 169453460
5-hydroxy-7-(3-methylbut-2-enoxy)-3H-2-benzofuran-1-one
CID 163004880
5-tert-butyl-3H-2-benzofuran-1-one;ethane
CID 160758915
1H-benzo[f][2]benzofuran-3-one;hydrochloride
CID 171059423
(Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid
CID 169219622
6-(1-hydroxybutyl)-3H-2-benzofuran-1-one
CID 18332198
(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid
CID 11514292
5,6-bis(hydroxymethyl)-7-(2-methylphenyl)-3H-2-benzofuran-1-one
CID 101369916
3-methyl-5H-benzo[d][2]benzoxepin-7-one
CID 167709273
4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid
CID 170483721

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The IUPAC name of 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (CID 132545919) is 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is CC(C)=CCc1cc2c(cc1C)C(=O)OC2.
What is the InChIKey of 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The InChIKey is ZUVALYPBBCLWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9(2)4-5-11-7-12-8-16-14(15)13(12)6-10(11)3/h4,6-7H,5,8H2,1-3H3.
What are the key properties of 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 132545919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).