[(1R)-2-oxocyclohexyl] 3-methoxybenzoate

C14H16O4 — CID 40842759

IUPAC[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H]2CCCCC2=O)c1
InChIInChI=1S/C14H16O4/c1-17-11-6-4-5-10(9-11)14(16)18-13-8-3-2-7-12(13)15/h4-6,9,13H,2-3,7-8H2,1H3/t13-/m1/s1
InChIKeyHVBCOPCCBOWVPA-CYBMUJFWSA-N
MW248.28 g/mol
LogP2.36
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] 3-methoxybenzoate

[(1R)-2-oxocyclohexyl] 3-methoxybenzoate (PubChem CID 40842759) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
PubChem CID40842759
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H]2CCCCC2=O)c1
InChIInChI=1S/C14H16O4/c1-17-11-6-4-5-10(9-11)14(16)18-13-8-3-2-7-12(13)15/h4-6,9,13H,2-3,7-8H2,1H3/t13-/m1/s1
InChIKeyHVBCOPCCBOWVPA-CYBMUJFWSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxocycloheptyl) benzoate
CID 12723134
(2-oxocyclohexyl) (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 11947645
(2-oxocyclohexyl) 2-(3-methoxyphenyl)sulfanylacetate
CID 75416810
[(1S)-2-oxocyclohexyl] 3-methoxynaphthalene-2-carboxylate
CID 2435593
[(1R)-2-oxocyclohexyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8725942
(2-oxocyclopentyl) 3-(4-acetyloxyphenyl)benzoate
CID 4875353
[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683716
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148
[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate
CID 2380279
2-adamantyl 3-methoxybenzoate
CID 530487

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 3-methoxybenzoate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 3-methoxybenzoate (CID 40842759) is [(1R)-2-oxocyclohexyl] 3-methoxybenzoate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 3-methoxybenzoate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@@H]2CCCCC2=O)c1.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 3-methoxybenzoate?
The InChIKey is HVBCOPCCBOWVPA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16O4/c1-17-11-6-4-5-10(9-11)14(16)18-13-8-3-2-7-12(13)15/h4-6,9,13H,2-3,7-8H2,1H3/t13-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 3-methoxybenzoate?
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate has a molecular weight of 248.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 3-methoxybenzoate is sourced from PubChem (CID 40842759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).