2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C12H16O2 — CID 12717494

IUPAC2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESC=CC1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C12H16O2/c1-4-8-5-9-10(13)6-12(2,3)7-11(9)14-8/h4,8H,1,5-7H2,2-3H3
InChIKeyVFFYKFVLLQZPIV-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.60
Rot. Bonds1

About 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 12717494) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID12717494
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESC=CC1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C12H16O2/c1-4-8-5-9-10(13)6-12(2,3)7-11(9)14-8/h4,8H,1,5-7H2,2-3H3
InChIKeyVFFYKFVLLQZPIV-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 12717494) is 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is C=CC1CC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is VFFYKFVLLQZPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-8-5-9-10(13)6-12(2,3)7-11(9)14-8/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
2-ethenyl-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 192.26 g/mol, XLogP of 2.60, 1 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-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 12717494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).