3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid

C16H16O5 — CID 88758449

IUPAC3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid
SMILESO=C(OC(=O)C(C(=O)O)C1C=CCCC1)c1ccccc1
InChIInChI=1S/C16H16O5/c17-14(18)13(11-7-3-1-4-8-11)16(20)21-15(19)12-9-5-2-6-10-12/h2-3,5-7,9-11,13H,1,4,8H2,(H,17,18)
InChIKeyYAUHCGKXLDGHNR-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.43
Rot. Bonds4

About 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid

3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid (PubChem CID 88758449) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid
PubChem CID88758449
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid
SMILESO=C(OC(=O)C(C(=O)O)C1C=CCCC1)c1ccccc1
InChIInChI=1S/C16H16O5/c17-14(18)13(11-7-3-1-4-8-11)16(20)21-15(19)12-9-5-2-6-10-12/h2-3,5-7,9-11,13H,1,4,8H2,(H,17,18)
InChIKeyYAUHCGKXLDGHNR-UHFFFAOYSA-N
XLogP2.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cyclohexene;cyclohex-2-en-1-yl benzoate
CID 158500035
(S)-[(1S)-cyclohex-2-en-1-yl]-phenylmethanol
CID 7057143
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
2,3-dihydroxypropanoyl benzoate
CID 87057662
phenacyl cyclohex-2-ene-1-carboxylate
CID 2883093
methyl 2-[(1S)-cyclohex-2-en-1-yl]-4-phenylselanylbutanoate
CID 139265845
1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone
CID 164671376
2-cyclopentyl-3-oxo-3-phenylpropanoic acid
CID 174799211
(E,1R)-1-[(1R)-cyclohex-2-en-1-yl]-3-phenylprop-2-en-1-ol
CID 11413243
(1R)-1-[(1S)-cyclohex-2-en-1-yl]-3-phenylpropan-1-ol
CID 101047388

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid?
The IUPAC name of 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid (CID 88758449) is 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid.
What is the SMILES notation for 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid?
The canonical SMILES for 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid is O=C(OC(=O)C(C(=O)O)C1C=CCCC1)c1ccccc1.
What is the InChIKey of 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid?
The InChIKey is YAUHCGKXLDGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c17-14(18)13(11-7-3-1-4-8-11)16(20)21-15(19)12-9-5-2-6-10-12/h2-3,5-7,9-11,13H,1,4,8H2,(H,17,18).
What are the key properties of 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid?
3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-2-cyclohex-2-en-1-yl-3-oxopropanoic acid is sourced from PubChem (CID 88758449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).