hexadecyl acetate

C18H36O2 — CID 12393

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

About hexadecyl acetate

hexadecyl acetate (PubChem CID 12393) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is hexadecyl acetate.

Molecular Properties

Compound Namehexadecyl acetate
PubChem CID12393
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namehexadecyl acetate
SMILESCCCCCCCCCCCCCCCCOC(C)=O
InChIInChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3
InChIKeyLSTDYDRCKUBPDI-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 hexadecyl acetate?
The IUPAC name of hexadecyl acetate (CID 12393) is hexadecyl acetate.
What is the SMILES notation for hexadecyl acetate?
The canonical SMILES for hexadecyl acetate is CCCCCCCCCCCCCCCCOC(C)=O.
What is the InChIKey of hexadecyl acetate?
The InChIKey is LSTDYDRCKUBPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3.
What are the key properties of hexadecyl acetate?
hexadecyl acetate 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 hexadecyl acetate is sourced from PubChem (CID 12393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).