5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one

C16H18O — CID 14112622

IUPAC5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(/C=C/c2ccccc2)C1
InChIInChI=1S/C16H18O/c1-16(2)11-14(10-15(17)12-16)9-8-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3/b9-8+
InChIKeyDSEMSHBPVBACRO-CMDGGOBGSA-N
MW226.32 g/mol
LogP4.02
Rot. Bonds2

About 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one

5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one (PubChem CID 14112622) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one
PubChem CID14112622
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(/C=C/c2ccccc2)C1
InChIInChI=1S/C16H18O/c1-16(2)11-14(10-15(17)12-16)9-8-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3/b9-8+
InChIKeyDSEMSHBPVBACRO-CMDGGOBGSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one (CID 14112622) is 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(/C=C/c2ccccc2)C1.
What is the InChIKey of 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one?
The InChIKey is DSEMSHBPVBACRO-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18O/c1-16(2)11-14(10-15(17)12-16)9-8-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3/b9-8+.
What are the key properties of 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one?
5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[(E)-2-phenylethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 14112622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).