2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one

C18H26O2 — CID 11482732

IUPAC2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one
SMILESC=CC1(CCC=C(C)C)CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C18H26O2/c1-6-18(9-7-8-13(2)3)10-14-15(19)11-17(4,5)12-16(14)20-18/h6,8H,1,7,9-12H2,2-5H3
InChIKeyLZZJOFVBYBMREI-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.72
Rot. Bonds4

About 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one

2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one (PubChem CID 11482732) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one
PubChem CID11482732
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one
SMILESC=CC1(CCC=C(C)C)CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C18H26O2/c1-6-18(9-7-8-13(2)3)10-14-15(19)11-17(4,5)12-16(14)20-18/h6,8H,1,7,9-12H2,2-5H3
InChIKeyLZZJOFVBYBMREI-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one with MolForge

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Related Compounds

(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
6,6-Dimethyl-2-vinyl-2,3,4,5,6,7-hexahydrobenzo[b]furan-4-one
CID 12717494
2-Methyl-3-acetyl-5-vinyl-5-(4-methyl-3-pentenyl)-4,5-dihydrofuran
CID 12717498
(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 101395709
4,4-dimethylspiro[3a,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione
CID 101544942
3a-methylspiro[4,5-dihydro-3H-1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',6-dione
CID 135066097
2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one
CID 10333575
6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 10679719
1(2H)-Dibenzofuranone, 3,4,5a,8,9,9a-hexahydro-3,3-dimethyl-
CID 10798872
3,3-Dimethyl-3,4,5a,6,7,8-hexahydrodibenzo[b,d]furan-1(2H)-one
CID 13296809
2-Ethenyl-2-methyl-3,5,6,7-tetrahydro-1-benzofuran-4(2H)-one
CID 13720821
2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one
CID 15448215

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one?
The IUPAC name of 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one (CID 11482732) is 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one.
What is the SMILES notation for 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one?
The canonical SMILES for 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one is C=CC1(CCC=C(C)C)CC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one?
The InChIKey is LZZJOFVBYBMREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-6-18(9-7-8-13(2)3)10-14-15(19)11-17(4,5)12-16(14)20-18/h6,8H,1,7,9-12H2,2-5H3.
What are the key properties of 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one?
2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one has a molecular weight of 274.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6,6-dimethyl-2-(4-methylpent-3-enyl)-5,7-dihydro-3H-1-benzofuran-4-one is sourced from PubChem (CID 11482732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).