octyl 2-phenylpropanoate

C17H26O2 — CID 14926553

IUPACoctyl 2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(C)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-11-14-19-17(18)15(2)16-12-9-8-10-13-16/h8-10,12-13,15H,3-7,11,14H2,1-2H3
InChIKeyXYNPZXTUQLXUOG-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.69
Rot. Bonds9

About octyl 2-phenylpropanoate

octyl 2-phenylpropanoate (PubChem CID 14926553) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is octyl 2-phenylpropanoate.

Molecular Properties

Compound Nameoctyl 2-phenylpropanoate
PubChem CID14926553
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameoctyl 2-phenylpropanoate
SMILESCCCCCCCCOC(=O)C(C)c1ccccc1
InChIInChI=1S/C17H26O2/c1-3-4-5-6-7-11-14-19-17(18)15(2)16-12-9-8-10-13-16/h8-10,12-13,15H,3-7,11,14H2,1-2H3
InChIKeyXYNPZXTUQLXUOG-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.69
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 octyl 2-phenylpropanoate?
The IUPAC name of octyl 2-phenylpropanoate (CID 14926553) is octyl 2-phenylpropanoate.
What is the SMILES notation for octyl 2-phenylpropanoate?
The canonical SMILES for octyl 2-phenylpropanoate is CCCCCCCCOC(=O)C(C)c1ccccc1.
What is the InChIKey of octyl 2-phenylpropanoate?
The InChIKey is XYNPZXTUQLXUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-4-5-6-7-11-14-19-17(18)15(2)16-12-9-8-10-13-16/h8-10,12-13,15H,3-7,11,14H2,1-2H3.
What are the key properties of octyl 2-phenylpropanoate?
octyl 2-phenylpropanoate has a molecular weight of 262.39 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-phenylpropanoate is sourced from PubChem (CID 14926553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).