3-phenylpropyl cyclohexanecarboxylate

C16H22O2 — CID 576409

IUPAC3-phenylpropyl cyclohexanecarboxylate
SMILESO=C(OCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H22O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyHNNOWLIDJUXQBP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.74
Rot. Bonds5

About 3-phenylpropyl cyclohexanecarboxylate

3-phenylpropyl cyclohexanecarboxylate (PubChem CID 576409) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-phenylpropyl cyclohexanecarboxylate.

Molecular Properties

Compound Name3-phenylpropyl cyclohexanecarboxylate
PubChem CID576409
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-phenylpropyl cyclohexanecarboxylate
SMILESO=C(OCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C16H22O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2
InChIKeyHNNOWLIDJUXQBP-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl cyclohexanecarboxylate?
The IUPAC name of 3-phenylpropyl cyclohexanecarboxylate (CID 576409) is 3-phenylpropyl cyclohexanecarboxylate.
What is the SMILES notation for 3-phenylpropyl cyclohexanecarboxylate?
The canonical SMILES for 3-phenylpropyl cyclohexanecarboxylate is O=C(OCCCc1ccccc1)C1CCCCC1.
What is the InChIKey of 3-phenylpropyl cyclohexanecarboxylate?
The InChIKey is HNNOWLIDJUXQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2.
What are the key properties of 3-phenylpropyl cyclohexanecarboxylate?
3-phenylpropyl cyclohexanecarboxylate has a molecular weight of 246.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl cyclohexanecarboxylate is sourced from PubChem (CID 576409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).