sodium 9,10,16-trihydroxyhexadecanoate

C16H31NaO5 — CID 23716744

IUPACsodium 9,10,16-trihydroxyhexadecanoate
SMILESO=C([O-])CCCCCCCC(O)C(O)CCCCCCO.[Na+]
InChIInChI=1S/C16H32O5.Na/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21;/h14-15,17-19H,1-13H2,(H,20,21);/q;+1/p-1
InChIKeyLBASPWPFHMRUOS-UHFFFAOYSA-M
MW326.41 g/mol
LogP-1.86
Rot. Bonds15

About sodium 9,10,16-trihydroxyhexadecanoate

sodium 9,10,16-trihydroxyhexadecanoate (PubChem CID 23716744) has the molecular formula C16H31NaO5 and a molecular weight of 326.41 g/mol. Its IUPAC name is sodium 9,10,16-trihydroxyhexadecanoate.

Molecular Properties

Compound Namesodium 9,10,16-trihydroxyhexadecanoate
PubChem CID23716744
Molecular FormulaC16H31NaO5
Molecular Weight326.41 g/mol
Exact Mass326.21
IUPAC Namesodium 9,10,16-trihydroxyhexadecanoate
SMILESO=C([O-])CCCCCCCC(O)C(O)CCCCCCO.[Na+]
InChIInChI=1S/C16H32O5.Na/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21;/h14-15,17-19H,1-13H2,(H,20,21);/q;+1/p-1
InChIKeyLBASPWPFHMRUOS-UHFFFAOYSA-M
XLogP-1.86
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9S,10R)-9,10,16-trihydroxyhexadecanoate
CID 7269315
30-hydroxytriacontanoate
CID 71768153
magnesium bis(6-hydroxyhexanoate)
CID 156828255
strontium bis(6-hydroxyhexanoate)
CID 156828259
tetrakis(6-hydroxyhexanoate);titanium(4+)
CID 173190701
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325
CID 173101164
CID 173101164
calcium;lithium;tris(18-hydroxyoctadecanoate)
CID 173343928
sodium 6,8-dihydroxyoctanoate
CID 23714776

Frequently Asked Questions

What is the IUPAC name of sodium 9,10,16-trihydroxyhexadecanoate?
The IUPAC name of sodium 9,10,16-trihydroxyhexadecanoate (CID 23716744) is sodium 9,10,16-trihydroxyhexadecanoate.
What is the SMILES notation for sodium 9,10,16-trihydroxyhexadecanoate?
The canonical SMILES for sodium 9,10,16-trihydroxyhexadecanoate is O=C([O-])CCCCCCCC(O)C(O)CCCCCCO.[Na+].
What is the InChIKey of sodium 9,10,16-trihydroxyhexadecanoate?
The InChIKey is LBASPWPFHMRUOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32O5.Na/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21;/h14-15,17-19H,1-13H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 9,10,16-trihydroxyhexadecanoate?
sodium 9,10,16-trihydroxyhexadecanoate has a molecular weight of 326.41 g/mol, XLogP of -1.86, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9,10,16-trihydroxyhexadecanoate is sourced from PubChem (CID 23716744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).