7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one

C12H16O2 — CID 139480866

IUPAC7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one
SMILESC=CC12CCCC(C)(C)C1=CC(=O)O2
InChIInChI=1S/C12H16O2/c1-4-12-7-5-6-11(2,3)9(12)8-10(13)14-12/h4,8H,1,5-7H2,2-3H3
InChIKeyIAZWRJHBIOVFIP-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.60
Rot. Bonds1

About 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one

7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one (PubChem CID 139480866) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one.

Molecular Properties

Compound Name7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one
PubChem CID139480866
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one
SMILESC=CC12CCCC(C)(C)C1=CC(=O)O2
InChIInChI=1S/C12H16O2/c1-4-12-7-5-6-11(2,3)9(12)8-10(13)14-12/h4,8H,1,5-7H2,2-3H3
InChIKeyIAZWRJHBIOVFIP-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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Related Compounds

4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
CID 4196639
(4aS,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581820
(4aS,7S)-7-ethenyl-4a-hydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 102363068
(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581817
7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 163115476
(2E)-2-ethylidene-3,3-dimethylcyclohexan-1-one
CID 24976474
(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one
CID 11790653
(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
CID 68532501
5,5,8a-trimethyl-3,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 14415787
2,2-dimethyl-6-[(2S)-2-methylbut-3-enyl]-1,3-dioxin-4-one
CID 134966591
3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
4,4-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 86049416

Frequently Asked Questions

What is the IUPAC name of 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one?
The IUPAC name of 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one (CID 139480866) is 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one.
What is the SMILES notation for 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one?
The canonical SMILES for 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one is C=CC12CCCC(C)(C)C1=CC(=O)O2.
What is the InChIKey of 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one?
The InChIKey is IAZWRJHBIOVFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-12-7-5-6-11(2,3)9(12)8-10(13)14-12/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one?
7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-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 7a-ethenyl-4,4-dimethyl-6,7-dihydro-5H-1-benzofuran-2-one is sourced from PubChem (CID 139480866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).