ethyl hexadecanoate

C18H36O2 — CID 12366

IUPACethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
InChIKeyXIRNKXNNONJFQO-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.03
Rot. Bonds15

About ethyl hexadecanoate

ethyl hexadecanoate (PubChem CID 12366) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is ethyl hexadecanoate.

Molecular Properties

Compound Nameethyl hexadecanoate
PubChem CID12366
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nameethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC
InChIInChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
InChIKeyXIRNKXNNONJFQO-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.03
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 ethyl hexadecanoate?
The IUPAC name of ethyl hexadecanoate (CID 12366) is ethyl hexadecanoate.
What is the SMILES notation for ethyl hexadecanoate?
The canonical SMILES for ethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl hexadecanoate?
The InChIKey is XIRNKXNNONJFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3.
What are the key properties of ethyl hexadecanoate?
ethyl hexadecanoate has a molecular weight of 284.48 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexadecanoate is sourced from PubChem (CID 12366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).