(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate

C17H20O4 — CID 10108166

IUPAC(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
SMILESCOC1=C(C)CC(C)(C)C(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H20O4/c1-11-10-17(2,3)15(13(18)14(11)20-4)21-16(19)12-8-6-5-7-9-12/h5-9,15H,10H2,1-4H3
InChIKeyQELJNRNRBAWIHY-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.13
Rot. Bonds3

About (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate

(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate (PubChem CID 10108166) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate.

Molecular Properties

Compound Name(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
PubChem CID10108166
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
SMILESCOC1=C(C)CC(C)(C)C(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C17H20O4/c1-11-10-17(2,3)15(13(18)14(11)20-4)21-16(19)12-8-6-5-7-9-12/h5-9,15H,10H2,1-4H3
InChIKeyQELJNRNRBAWIHY-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
(3-methoxy-2,2,4,4-tetramethylcyclobutyl) benzoate
CID 118321450
(7-acetyloxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) benzoate
CID 22922363
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate
CID 22922447
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
(4-methoxycyclohexyl) benzoate
CID 101493670
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
(4-hydroxy-3,3,5-trimethylcyclohexyl) benzoate
CID 70364620
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate?
The IUPAC name of (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate (CID 10108166) is (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate.
What is the SMILES notation for (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate?
The canonical SMILES for (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate is COC1=C(C)CC(C)(C)C(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate?
The InChIKey is QELJNRNRBAWIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-11-10-17(2,3)15(13(18)14(11)20-4)21-16(19)12-8-6-5-7-9-12/h5-9,15H,10H2,1-4H3.
What are the key properties of (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate?
(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate has a molecular weight of 288.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate is sourced from PubChem (CID 10108166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).