7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one

C14H20O2 — CID 10966046

IUPAC7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one
SMILESCC(C)=CC1OCC2=C1C(=O)CCC2(C)C
InChIInChI=1S/C14H20O2/c1-9(2)7-12-13-10(8-16-12)14(3,4)6-5-11(13)15/h7,12H,5-6,8H2,1-4H3
InChIKeyHWFKVLHYAXIVAM-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.04
Rot. Bonds1

About 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one

7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one (PubChem CID 10966046) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one.

Molecular Properties

Compound Name7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one
PubChem CID10966046
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one
SMILESCC(C)=CC1OCC2=C1C(=O)CCC2(C)C
InChIInChI=1S/C14H20O2/c1-9(2)7-12-13-10(8-16-12)14(3,4)6-5-11(13)15/h7,12H,5-6,8H2,1-4H3
InChIKeyHWFKVLHYAXIVAM-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.04
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

Theaspirone A
CID 5321925
(-)-Theaspirone
CID 12443396
(3aR,4R,9bR)-4-ethenyl-4-methyl-3-methylidene-5,9b-dihydro-3aH-benzo[g][1]benzofuran-6,9-dione
CID 163018433
(2r,5s)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CID 11830646
7,11-Epoxymegastigma-5(6)-en-9-one
CID 539564
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
(2R,5R)-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 11041979
2,3-Bis(methoxymethyl)-5-methyl-5-prop-1-en-2-ylcyclopent-2-en-1-one
CID 12105312
6,6-Dimethyl-2-vinyl-2,3,4,5,6,7-hexahydrobenzo[b]furan-4-one
CID 12717494
(2R)-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 16220370
(2R,3S)-3-propan-2-yl-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 44516376
(2R,3aS)-3a-methyl-3-methylidene-2-pentyl-5,6-dihydro-1-benzofuran-4-one
CID 101840188

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one?
The IUPAC name of 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one (CID 10966046) is 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one.
What is the SMILES notation for 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one?
The canonical SMILES for 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one is CC(C)=CC1OCC2=C1C(=O)CCC2(C)C.
What is the InChIKey of 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one?
The InChIKey is HWFKVLHYAXIVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)7-12-13-10(8-16-12)14(3,4)6-5-11(13)15/h7,12H,5-6,8H2,1-4H3.
What are the key properties of 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one?
7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one has a molecular weight of 220.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-(2-methylprop-1-enyl)-1,3,5,6-tetrahydro-2-benzofuran-4-one is sourced from PubChem (CID 10966046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).