sodium 12-hydroxyoctadecanoate

C18H35NaO3 — CID 23686579

IUPACsodium 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H36O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyNTVDGBKMGBRCKB-UHFFFAOYSA-M
MW322.47 g/mol
LogP0.97
Rot. Bonds16

About sodium 12-hydroxyoctadecanoate

sodium 12-hydroxyoctadecanoate (PubChem CID 23686579) has the molecular formula C18H35NaO3 and a molecular weight of 322.47 g/mol. Its IUPAC name is sodium 12-hydroxyoctadecanoate.

Molecular Properties

Compound Namesodium 12-hydroxyoctadecanoate
PubChem CID23686579
Molecular FormulaC18H35NaO3
Molecular Weight322.47 g/mol
Exact Mass322.25
IUPAC Namesodium 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H36O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyNTVDGBKMGBRCKB-UHFFFAOYSA-M
XLogP0.97
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 50.97
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

Palmitic Acid
CID 985
Stearic Acid
CID 5281
Docosanoic Acid
CID 8215
Heptadecanoic Acid
CID 10465
12-Hydroxystearic acid
CID 7789
Hexacosanoic Acid
CID 10469
Eicosanoic Acid
CID 10467
Hydroxycaprylic Acid
CID 94180
Propylene Glycol Monostearate
CID 14878
Tetracosanoic Acid
CID 11197
Nonadecanoic Acid
CID 12591
10-Hydroxystearic Acid
CID 9561835

Frequently Asked Questions

What is the IUPAC name of sodium 12-hydroxyoctadecanoate?
The IUPAC name of sodium 12-hydroxyoctadecanoate (CID 23686579) is sodium 12-hydroxyoctadecanoate.
What is the SMILES notation for sodium 12-hydroxyoctadecanoate?
The canonical SMILES for sodium 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 12-hydroxyoctadecanoate?
The InChIKey is NTVDGBKMGBRCKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O3.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 12-hydroxyoctadecanoate?
sodium 12-hydroxyoctadecanoate has a molecular weight of 322.47 g/mol, XLogP of 0.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 12-hydroxyoctadecanoate is sourced from PubChem (CID 23686579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).