sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate

C20H37NaO6 — CID 23679091

IUPACsodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)[O-].[Na+]
InChIInChI=1S/C20H38O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)18(22)17(21)19(23)24;/h17-18,21-22H,2-16H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyURPMJRWWUBDEHW-UHFFFAOYSA-M
MW396.50 g/mol
LogP-0.51
Rot. Bonds18

About sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate

sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate (PubChem CID 23679091) has the molecular formula C20H37NaO6 and a molecular weight of 396.50 g/mol. Its IUPAC name is sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
PubChem CID23679091
Molecular FormulaC20H37NaO6
Molecular Weight396.50 g/mol
Exact Mass396.25
IUPAC Namesodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)[O-].[Na+]
InChIInChI=1S/C20H38O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)18(22)17(21)19(23)24;/h17-18,21-22H,2-16H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyURPMJRWWUBDEHW-UHFFFAOYSA-M
XLogP-0.51
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
sodium 2-(1-carboxypropyl)-4-heptoxycarbonylhexanoate
CID 23557978
sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate
CID 173456832
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
octadecyl 2-hydroxypropanoate;zinc
CID 174699116

Frequently Asked Questions

What is the IUPAC name of sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate?
The IUPAC name of sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate (CID 23679091) is sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate.
What is the SMILES notation for sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate?
The canonical SMILES for sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate is CCCCCCCCCCCCCCCCOC(=O)C(O)C(O)C(=O)[O-].[Na+].
What is the InChIKey of sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate?
The InChIKey is URPMJRWWUBDEHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O6.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-20(25)18(22)17(21)19(23)24;/h17-18,21-22H,2-16H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate?
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate has a molecular weight of 396.50 g/mol, XLogP of -0.51, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 23679091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).