3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one

C16H16O2 — CID 140979480

IUPAC3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CCC(=O)C=C1c1cc2ccccc2o1
InChIInChI=1S/C16H16O2/c1-16(2)8-7-12(17)10-13(16)15-9-11-5-3-4-6-14(11)18-15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyFXZDDRQCSKRBDH-UHFFFAOYSA-N
MW240.30 g/mol
LogP4.21
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one

3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 140979480) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one
PubChem CID140979480
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CCC(=O)C=C1c1cc2ccccc2o1
InChIInChI=1S/C16H16O2/c1-16(2)8-7-12(17)10-13(16)15-9-11-5-3-4-6-14(11)18-15/h3-6,9-10H,7-8H2,1-2H3
InChIKeyFXZDDRQCSKRBDH-UHFFFAOYSA-N
XLogP4.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-(1-benzofuran-2-yl)-2-methylpyran-4-one
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2-[4-(1-benzofuran-2-yl)-2,5-dichlorophenyl]-1-benzofuran
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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one (CID 140979480) is 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one is CC1(C)CCC(=O)C=C1c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is FXZDDRQCSKRBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-16(2)8-7-12(17)10-13(16)15-9-11-5-3-4-6-14(11)18-15/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one?
3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 140979480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).