phenyl cyclohexanecarboxylate

C13H16O2 — CID 557923

IUPACphenyl cyclohexanecarboxylate
SMILESO=C(Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyOPYYWWIJPHKUDZ-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.17
Rot. Bonds2

About phenyl cyclohexanecarboxylate

phenyl cyclohexanecarboxylate (PubChem CID 557923) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is phenyl cyclohexanecarboxylate.

Molecular Properties

Compound Namephenyl cyclohexanecarboxylate
PubChem CID557923
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namephenyl cyclohexanecarboxylate
SMILESO=C(Oc1ccccc1)C1CCCCC1
InChIInChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyOPYYWWIJPHKUDZ-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl cyclohexanecarboxylate?
The IUPAC name of phenyl cyclohexanecarboxylate (CID 557923) is phenyl cyclohexanecarboxylate.
What is the SMILES notation for phenyl cyclohexanecarboxylate?
The canonical SMILES for phenyl cyclohexanecarboxylate is O=C(Oc1ccccc1)C1CCCCC1.
What is the InChIKey of phenyl cyclohexanecarboxylate?
The InChIKey is OPYYWWIJPHKUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of phenyl cyclohexanecarboxylate?
phenyl cyclohexanecarboxylate has a molecular weight of 204.27 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl cyclohexanecarboxylate is sourced from PubChem (CID 557923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).