sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate

C23H43NaO6 — CID 173456832

IUPACsodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(O)C(O)C(=O)OC.[H-].[Na+]
InChIInChI=1S/C23H42O6.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(27)21(25)20(24)22(26)28-2;;/h10-11,20-21,24-25H,3-9,12-19H2,1-2H3;;/q;+1;-1/b11-10-;;
InChIKeyCARQQUQMNXARCL-PQBRBDCOSA-N
MW438.58 g/mol
LogP1.58
Rot. Bonds19

About sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate

sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate (PubChem CID 173456832) has the molecular formula C23H43NaO6 and a molecular weight of 438.58 g/mol. Its IUPAC name is sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namesodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate
PubChem CID173456832
Molecular FormulaC23H43NaO6
Molecular Weight438.58 g/mol
Exact Mass438.30
IUPAC Namesodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(O)C(O)C(=O)OC.[H-].[Na+]
InChIInChI=1S/C23H42O6.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(27)21(25)20(24)22(26)28-2;;/h10-11,20-21,24-25H,3-9,12-19H2,1-2H3;;/q;+1;-1/b11-10-;;
InChIKeyCARQQUQMNXARCL-PQBRBDCOSA-N
XLogP1.58
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate with MolForge

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Related Compounds

1-O-methyl 4-O-octadec-9-enyl 2,3-dihydroxybutanedioate
CID 173456836
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
(1-octadec-9-enoxy-1-oxopropan-2-yl) 2-hydroxypropanoate
CID 90964369
[(Z)-octadec-9-enyl] 3-hydroxy-2-methoxypropanoate
CID 87759084
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
propyl (Z)-2,3-dihydroxyoctadec-9-enoate
CID 141431961
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091
hexadec-8-enyl acetate
CID 538136

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate?
The IUPAC name of sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate (CID 173456832) is sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate.
What is the SMILES notation for sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate?
The canonical SMILES for sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(O)C(O)C(=O)OC.[H-].[Na+].
What is the InChIKey of sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate?
The InChIKey is CARQQUQMNXARCL-PQBRBDCOSA-N. The full InChI is InChI=1S/C23H42O6.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(27)21(25)20(24)22(26)28-2;;/h10-11,20-21,24-25H,3-9,12-19H2,1-2H3;;/q;+1;-1/b11-10-;;.
What are the key properties of sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate?
sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate has a molecular weight of 438.58 g/mol, XLogP of 1.58, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;1-O-methyl 4-O-[(Z)-octadec-9-enyl] 2,3-dihydroxybutanedioate is sourced from PubChem (CID 173456832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).