sodium;hexadecanoate;hexadecanoic acid

C32H63NaO4 — CID 159365282

IUPACsodium;hexadecanoate;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/2C16H32O2.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+1/p-1
InChIKeyLJAWKRFAVWVDRA-UHFFFAOYSA-M
MW534.84 g/mol
LogP6.77
Rot. Bonds28

About sodium;hexadecanoate;hexadecanoic acid

sodium;hexadecanoate;hexadecanoic acid (PubChem CID 159365282) has the molecular formula C32H63NaO4 and a molecular weight of 534.84 g/mol. Its IUPAC name is sodium;hexadecanoate;hexadecanoic acid.

Molecular Properties

Compound Namesodium;hexadecanoate;hexadecanoic acid
PubChem CID159365282
Molecular FormulaC32H63NaO4
Molecular Weight534.84 g/mol
Exact Mass534.46
IUPAC Namesodium;hexadecanoate;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/2C16H32O2.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+1/p-1
InChIKeyLJAWKRFAVWVDRA-UHFFFAOYSA-M
XLogP6.77
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.84
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium;docosanoic acid;octadecanoate
CID 174660155
sodium;decanoic acid;dodecanoate
CID 159389890
disodium;decanoic acid;bis(octanoate)
CID 158676910
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
CID 174978246
disilver;octadecanoic acid;pentanedioate
CID 23440543
sodium;octadecanoic acid;acetate
CID 174431188
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
sodium hentriacontanoate
CID 139987799

Frequently Asked Questions

What is the IUPAC name of sodium;hexadecanoate;hexadecanoic acid?
The IUPAC name of sodium;hexadecanoate;hexadecanoic acid (CID 159365282) is sodium;hexadecanoate;hexadecanoic acid.
What is the SMILES notation for sodium;hexadecanoate;hexadecanoic acid?
The canonical SMILES for sodium;hexadecanoate;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium;hexadecanoate;hexadecanoic acid?
The InChIKey is LJAWKRFAVWVDRA-UHFFFAOYSA-M. The full InChI is InChI=1S/2C16H32O2.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2*2-15H2,1H3,(H,17,18);/q;;+1/p-1.
What are the key properties of sodium;hexadecanoate;hexadecanoic acid?
sodium;hexadecanoate;hexadecanoic acid has a molecular weight of 534.84 g/mol, XLogP of 6.77, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hexadecanoate;hexadecanoic acid is sourced from PubChem (CID 159365282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).