phenyl (3S)-3-cyclohexylpentanoate

C17H24O2 — CID 157293682

IUPACphenyl (3S)-3-cyclohexylpentanoate
SMILESCC[C@@H](CC(=O)Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H24O2/c1-2-14(15-9-5-3-6-10-15)13-17(18)19-16-11-7-4-8-12-16/h4,7-8,11-12,14-15H,2-3,5-6,9-10,13H2,1H3/t14-/m0/s1
InChIKeyOVVRZADJTKVYKN-AWEZNQCLSA-N
MW260.38 g/mol
LogP4.59
Rot. Bonds5

About phenyl (3S)-3-cyclohexylpentanoate

phenyl (3S)-3-cyclohexylpentanoate (PubChem CID 157293682) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is phenyl (3S)-3-cyclohexylpentanoate.

Molecular Properties

Compound Namephenyl (3S)-3-cyclohexylpentanoate
PubChem CID157293682
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Namephenyl (3S)-3-cyclohexylpentanoate
SMILESCC[C@@H](CC(=O)Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C17H24O2/c1-2-14(15-9-5-3-6-10-15)13-17(18)19-16-11-7-4-8-12-16/h4,7-8,11-12,14-15H,2-3,5-6,9-10,13H2,1H3/t14-/m0/s1
InChIKeyOVVRZADJTKVYKN-AWEZNQCLSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenprocoumon
CID 54680692
Dihydrocoumarin
CID 660
Cyclofenil
CID 2898
Warfarin Sodium
CID 16204922
Phenyl benzoate
CID 7169
Warfarin Potassium
CID 23706212
4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
p-Cresyl isovalerate
CID 62092
Diethylstilbestrol Dipropionate
CID 657220
p-Cresyl octanoate
CID 43046
p-CRESYL PHENYLACETATE
CID 60997
Anisyl phenylacetate
CID 7599

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-cyclohexylpentanoate?
The IUPAC name of phenyl (3S)-3-cyclohexylpentanoate (CID 157293682) is phenyl (3S)-3-cyclohexylpentanoate.
What is the SMILES notation for phenyl (3S)-3-cyclohexylpentanoate?
The canonical SMILES for phenyl (3S)-3-cyclohexylpentanoate is CC[C@@H](CC(=O)Oc1ccccc1)C1CCCCC1.
What is the InChIKey of phenyl (3S)-3-cyclohexylpentanoate?
The InChIKey is OVVRZADJTKVYKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-14(15-9-5-3-6-10-15)13-17(18)19-16-11-7-4-8-12-16/h4,7-8,11-12,14-15H,2-3,5-6,9-10,13H2,1H3/t14-/m0/s1.
What are the key properties of phenyl (3S)-3-cyclohexylpentanoate?
phenyl (3S)-3-cyclohexylpentanoate has a molecular weight of 260.38 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-cyclohexylpentanoate is sourced from PubChem (CID 157293682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).