[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate

C14H14O3 — CID 11746436

IUPAC[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
SMILESCC1=CC(=O)[C@H](OC(=O)c2ccccc2)CC1
InChIInChI=1S/C14H14O3/c1-10-7-8-13(12(15)9-10)17-14(16)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/t13-/m1/s1
InChIKeyOXPVIRQSCFICAD-CYBMUJFWSA-N
MW230.26 g/mol
LogP2.52
Rot. Bonds2

About [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate

[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate (PubChem CID 11746436) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
PubChem CID11746436
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
SMILESCC1=CC(=O)[C@H](OC(=O)c2ccccc2)CC1
InChIInChI=1S/C14H14O3/c1-10-7-8-13(12(15)9-10)17-14(16)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/t13-/m1/s1
InChIKeyOXPVIRQSCFICAD-CYBMUJFWSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
(2-oxocycloheptyl) benzoate
CID 12723134
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
(4-methoxycyclohexyl) benzoate
CID 101493670
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(1S,4R)-4-benzoyloxycyclohex-2-en-1-yl] benzoate
CID 10990891
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
CID 10611558
[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] benzoate
CID 100999748
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
[(3R)-1-hydroxy-2,5-dioxopyrrolidin-3-yl] benzoate
CID 163747138

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate (CID 11746436) is [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate is CC1=CC(=O)[C@H](OC(=O)c2ccccc2)CC1.
What is the InChIKey of [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate?
The InChIKey is OXPVIRQSCFICAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14O3/c1-10-7-8-13(12(15)9-10)17-14(16)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate?
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate has a molecular weight of 230.26 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 11746436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).