hexadecanoate

C16H31O2- — CID 504166

IUPAChexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1
InChIKeyIPCSVZSSVZVIGE-UHFFFAOYSA-M
MW255.42 g/mol
LogP4.22
Rot. Bonds14

About hexadecanoate

hexadecanoate (PubChem CID 504166) has the molecular formula C16H31O2- and a molecular weight of 255.42 g/mol. Its IUPAC name is hexadecanoate.

Molecular Properties

Compound Namehexadecanoate
PubChem CID504166
Molecular FormulaC16H31O2-
Molecular Weight255.42 g/mol
Exact Mass255.23
IUPAC Namehexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1
InChIKeyIPCSVZSSVZVIGE-UHFFFAOYSA-M
XLogP4.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.42
LogP ≤ 54.22
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 hexadecanoate?
The IUPAC name of hexadecanoate (CID 504166) is hexadecanoate.
What is the SMILES notation for hexadecanoate?
The canonical SMILES for hexadecanoate is CCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of hexadecanoate?
The InChIKey is IPCSVZSSVZVIGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1.
What are the key properties of hexadecanoate?
hexadecanoate has a molecular weight of 255.42 g/mol, XLogP of 4.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoate is sourced from PubChem (CID 504166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).