sodium (12S)-12-hydroxyoctadecanoate

C18H35NaO3 — CID 76956600

IUPACsodium (12S)-12-hydroxyoctadecanoate
SMILESCCCCCC[C@H](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/t17-;/m0./s1
InChIKeyNTVDGBKMGBRCKB-LMOVPXPDSA-M
MW322.47 g/mol
LogP0.97
Rot. Bonds16

About sodium (12S)-12-hydroxyoctadecanoate

sodium (12S)-12-hydroxyoctadecanoate (PubChem CID 76956600) has the molecular formula C18H35NaO3 and a molecular weight of 322.47 g/mol. Its IUPAC name is sodium (12S)-12-hydroxyoctadecanoate.

Molecular Properties

Compound Namesodium (12S)-12-hydroxyoctadecanoate
PubChem CID76956600
Molecular FormulaC18H35NaO3
Molecular Weight322.47 g/mol
Exact Mass322.25
IUPAC Namesodium (12S)-12-hydroxyoctadecanoate
SMILESCCCCCC[C@H](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/t17-;/m0./s1
InChIKeyNTVDGBKMGBRCKB-LMOVPXPDSA-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

aluminum 12-hydroxyoctadecanoate
CID 21119248
CID 71432168
CID 71432168
5-hydroxyoctadecanoate
CID 126456525
8-hydroxydodecanoate
CID 155802527
potassium 5-hydroxyhexadecanoate
CID 171774657
sodium 15-hydroxyoctadecanoate
CID 101326210
potassium 15-hydroxyoctadecanoate
CID 101326197
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
sodium heptadecanoate
CID 23663632
sodium pentadecanoate
CID 23663638
sodium hentriacontanoate
CID 139987799
tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325

Frequently Asked Questions

What is the IUPAC name of sodium (12S)-12-hydroxyoctadecanoate?
The IUPAC name of sodium (12S)-12-hydroxyoctadecanoate (CID 76956600) is sodium (12S)-12-hydroxyoctadecanoate.
What is the SMILES notation for sodium (12S)-12-hydroxyoctadecanoate?
The canonical SMILES for sodium (12S)-12-hydroxyoctadecanoate is CCCCCC[C@H](O)CCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium (12S)-12-hydroxyoctadecanoate?
The InChIKey is NTVDGBKMGBRCKB-LMOVPXPDSA-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/t17-;/m0./s1.
What are the key properties of sodium (12S)-12-hydroxyoctadecanoate?
sodium (12S)-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 (12S)-12-hydroxyoctadecanoate is sourced from PubChem (CID 76956600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).