dodecyl 3-phenylpropanoate

C21H34O2 — CID 569015

IUPACdodecyl 3-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3
InChIKeyZOKHYZTWHSXALP-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.08
Rot. Bonds14

About dodecyl 3-phenylpropanoate

dodecyl 3-phenylpropanoate (PubChem CID 569015) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is dodecyl 3-phenylpropanoate.

Molecular Properties

Compound Namedodecyl 3-phenylpropanoate
PubChem CID569015
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namedodecyl 3-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)CCc1ccccc1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3
InChIKeyZOKHYZTWHSXALP-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.08
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 dodecyl 3-phenylpropanoate?
The IUPAC name of dodecyl 3-phenylpropanoate (CID 569015) is dodecyl 3-phenylpropanoate.
What is the SMILES notation for dodecyl 3-phenylpropanoate?
The canonical SMILES for dodecyl 3-phenylpropanoate is CCCCCCCCCCCCOC(=O)CCc1ccccc1.
What is the InChIKey of dodecyl 3-phenylpropanoate?
The InChIKey is ZOKHYZTWHSXALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2-10,14,17-19H2,1H3.
What are the key properties of dodecyl 3-phenylpropanoate?
dodecyl 3-phenylpropanoate has a molecular weight of 318.50 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-phenylpropanoate is sourced from PubChem (CID 569015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).