3-benzoyloxy-3-cyclohexylpropanoic acid

C16H20O4 — CID 170239924

IUPAC3-benzoyloxy-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(OC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H20O4/c17-15(18)11-14(12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2,(H,17,18)
InChIKeyCYZFNPKUBKFBPU-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.27
Rot. Bonds5

About 3-benzoyloxy-3-cyclohexylpropanoic acid

3-benzoyloxy-3-cyclohexylpropanoic acid (PubChem CID 170239924) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-benzoyloxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-benzoyloxy-3-cyclohexylpropanoic acid
PubChem CID170239924
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-benzoyloxy-3-cyclohexylpropanoic acid
SMILESO=C(O)CC(OC(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C16H20O4/c17-15(18)11-14(12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2,(H,17,18)
InChIKeyCYZFNPKUBKFBPU-UHFFFAOYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
(2-bromo-2-cyclohexylethyl) benzoate
CID 71513047
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
(2R,3R)-2,3-dibenzoyloxy-4-(cyclohexylamino)-4-oxobutanoic acid
CID 26476592
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
[cyclohexylmethylcarbamoyloxy(phenyl)methyl] benzoate
CID 69175835
3-benzoyloxy-4-(hydroxyamino)-4-oxobutanoic acid
CID 174447449
[2-[[(2S)-2-benzoyloxy-2-cyclopropylethoxy]methyl]phenyl]methyl benzoate
CID 67588936
[(1R)-1-cyclopropyl-2-oxoethyl] benzoate
CID 125472330

Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxy-3-cyclohexylpropanoic acid?
The IUPAC name of 3-benzoyloxy-3-cyclohexylpropanoic acid (CID 170239924) is 3-benzoyloxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-benzoyloxy-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-benzoyloxy-3-cyclohexylpropanoic acid is O=C(O)CC(OC(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of 3-benzoyloxy-3-cyclohexylpropanoic acid?
The InChIKey is CYZFNPKUBKFBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-15(18)11-14(12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h2,5-6,9-10,12,14H,1,3-4,7-8,11H2,(H,17,18).
What are the key properties of 3-benzoyloxy-3-cyclohexylpropanoic acid?
3-benzoyloxy-3-cyclohexylpropanoic acid has a molecular weight of 276.33 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 170239924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).