(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate

C15H16O3 — CID 13380302

IUPAC(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(C)(c2ccccc2)C=CC1=O
InChIInChI=1S/C15H16O3/c1-11(16)18-14-10-15(2,9-8-13(14)17)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3
InChIKeyUFKAGPVSJKGCJJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.40
Rot. Bonds2

About (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate

(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate (PubChem CID 13380302) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
PubChem CID13380302
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(C)(c2ccccc2)C=CC1=O
InChIInChI=1S/C15H16O3/c1-11(16)18-14-10-15(2,9-8-13(14)17)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3
InChIKeyUFKAGPVSJKGCJJ-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
The IUPAC name of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate (CID 13380302) is (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
The canonical SMILES for (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate is CC(=O)OC1CC(C)(c2ccccc2)C=CC1=O.
What is the InChIKey of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
The InChIKey is UFKAGPVSJKGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-11(16)18-14-10-15(2,9-8-13(14)17)12-6-4-3-5-7-12/h3-9,14H,10H2,1-2H3.
What are the key properties of (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate?
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate has a molecular weight of 244.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 13380302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).