sodium hexadecanoate

C16H31NaO2 — CID 2735111

IUPACsodium hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C16H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyGGXKEBACDBNFAF-UHFFFAOYSA-M
MW278.41 g/mol
LogP1.22
Rot. Bonds14

About sodium hexadecanoate

sodium hexadecanoate (PubChem CID 2735111) has the molecular formula C16H31NaO2 and a molecular weight of 278.41 g/mol. Its IUPAC name is sodium hexadecanoate.

Molecular Properties

Compound Namesodium hexadecanoate
PubChem CID2735111
Molecular FormulaC16H31NaO2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Namesodium hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C16H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyGGXKEBACDBNFAF-UHFFFAOYSA-M
XLogP1.22
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 51.22
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 sodium hexadecanoate?
The IUPAC name of sodium hexadecanoate (CID 2735111) is sodium hexadecanoate.
What is the SMILES notation for sodium hexadecanoate?
The canonical SMILES for sodium hexadecanoate is CCCCCCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium hexadecanoate?
The InChIKey is GGXKEBACDBNFAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-15H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium hexadecanoate?
sodium hexadecanoate has a molecular weight of 278.41 g/mol, XLogP of 1.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hexadecanoate is sourced from PubChem (CID 2735111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).