6-benzoyloxycyclohex-3-ene-1-carboxylic acid

C14H14O4 — CID 14484452

IUPAC6-benzoyloxycyclohex-3-ene-1-carboxylic acid
SMILESO=C(OC1CC=CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O4/c15-13(16)11-8-4-5-9-12(11)18-14(17)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,15,16)
InChIKeyBCYOSJOFHXNCPB-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.26
Rot. Bonds3

About 6-benzoyloxycyclohex-3-ene-1-carboxylic acid

6-benzoyloxycyclohex-3-ene-1-carboxylic acid (PubChem CID 14484452) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 6-benzoyloxycyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-benzoyloxycyclohex-3-ene-1-carboxylic acid
PubChem CID14484452
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name6-benzoyloxycyclohex-3-ene-1-carboxylic acid
SMILESO=C(OC1CC=CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C14H14O4/c15-13(16)11-8-4-5-9-12(11)18-14(17)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,15,16)
InChIKeyBCYOSJOFHXNCPB-UHFFFAOYSA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
(1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 6946030
(2,5-dimethyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 586831
[(2R,4R,5R)-2,5-dimethyl-1-propan-2-ylpiperidin-4-yl] benzoate
CID 685743
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
[(3S,4S,6R)-3-benzoyloxy-2,6-dimethyloxan-4-yl] benzoate
CID 21307881

Frequently Asked Questions

What is the IUPAC name of 6-benzoyloxycyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-benzoyloxycyclohex-3-ene-1-carboxylic acid (CID 14484452) is 6-benzoyloxycyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-benzoyloxycyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-benzoyloxycyclohex-3-ene-1-carboxylic acid is O=C(OC1CC=CCC1C(=O)O)c1ccccc1.
What is the InChIKey of 6-benzoyloxycyclohex-3-ene-1-carboxylic acid?
The InChIKey is BCYOSJOFHXNCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)11-8-4-5-9-12(11)18-14(17)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2,(H,15,16).
What are the key properties of 6-benzoyloxycyclohex-3-ene-1-carboxylic acid?
6-benzoyloxycyclohex-3-ene-1-carboxylic acid has a molecular weight of 246.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyloxycyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 14484452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).