(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate

C15H16O4 — CID 10264576

IUPAC(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
SMILESCOC1=C(C)CCC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H16O4/c1-10-8-9-12(13(16)14(10)18-2)19-15(17)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKeyGRJSHRDTCCENQV-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.50
Rot. Bonds3

About (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate

(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate (PubChem CID 10264576) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate.

Molecular Properties

Compound Name(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
PubChem CID10264576
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
SMILESCOC1=C(C)CCC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H16O4/c1-10-8-9-12(13(16)14(10)18-2)19-15(17)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3
InChIKeyGRJSHRDTCCENQV-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10108166
(2-oxocycloheptyl) benzoate
CID 12723134
(4-methoxycyclohexyl) benzoate
CID 101493670
(4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl) benzoate
CID 10685492
(3-oxo-1,2-dihydroinden-2-yl) benzoate
CID 76516726
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
CID 10611558
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate
CID 102504833

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate?
The IUPAC name of (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate (CID 10264576) is (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate.
What is the SMILES notation for (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate?
The canonical SMILES for (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate is COC1=C(C)CCC(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate?
The InChIKey is GRJSHRDTCCENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10-8-9-12(13(16)14(10)18-2)19-15(17)11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3.
What are the key properties of (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate?
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate is sourced from PubChem (CID 10264576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).