sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid

C37H59NaO6 — CID 160719156

IUPACsodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid
SMILESC#CCCCC(=O)CC/C=C\CCCCCCCC(=O)O.C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)OC.[H-].[Na+]
InChIInChI=1S/C19H30O3.C18H28O3.Na.H/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2;1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21;;/h1,8,10H,4-7,9,11-17H2,2H3;1,7,9H,3-6,8,10-16H2,(H,20,21);;/q;;+1;-1/b10-8-;9-7-;;
InChIKeyXZKWJFWQLUPPSF-ALDXHHHBSA-N
MW622.86 g/mol
LogP6.23
Rot. Bonds28

About sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid

sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid (PubChem CID 160719156) has the molecular formula C37H59NaO6 and a molecular weight of 622.86 g/mol. Its IUPAC name is sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid.

Molecular Properties

Compound Namesodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid
PubChem CID160719156
Molecular FormulaC37H59NaO6
Molecular Weight622.86 g/mol
Exact Mass622.42
IUPAC Namesodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid
SMILESC#CCCCC(=O)CC/C=C\CCCCCCCC(=O)O.C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)OC.[H-].[Na+]
InChIInChI=1S/C19H30O3.C18H28O3.Na.H/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2;1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21;;/h1,8,10H,4-7,9,11-17H2,2H3;1,7,9H,3-6,8,10-16H2,(H,20,21);;/q;;+1;-1/b10-8-;9-7-;;
InChIKeyXZKWJFWQLUPPSF-ALDXHHHBSA-N
XLogP6.23
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid with MolForge

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Related Compounds

sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide
CID 159702105
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
dimethyl (E)-triacont-15-enedioate
CID 10767955
sodium;11-bromo-1-hydroxyundeca-6,9-diyn-2-one;deca-6,9-diyn-1-ol;hydroxyazanide;(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoic acid;methyl (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate;methyl 20-hydroxyicosa-5,8,11,14-tetraynoate
CID 159019108
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
(5Z,8Z,11Z,14Z)-19-methoxy-19-oxononadeca-5,8,11,14-tetraenoic acid
CID 172653541
methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate
CID 91065642
dimethyl (E)-hexacos-3-enedioate
CID 118195406
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
dimethyl 9-oxooctadecanedioate
CID 544455
methyl octadecanoate;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 88695330
methyl (Z)-hexadec-12-enoate
CID 10978485

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid?
The IUPAC name of sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid (CID 160719156) is sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid.
What is the SMILES notation for sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid?
The canonical SMILES for sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid is C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)O.C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)OC.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid?
The InChIKey is XZKWJFWQLUPPSF-ALDXHHHBSA-N. The full InChI is InChI=1S/C19H30O3.C18H28O3.Na.H/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2;1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21;;/h1,8,10H,4-7,9,11-17H2,2H3;1,7,9H,3-6,8,10-16H2,(H,20,21);;/q;;+1;-1/b10-8-;9-7-;;.
What are the key properties of sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid?
sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid has a molecular weight of 622.86 g/mol, XLogP of 6.23, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid is sourced from PubChem (CID 160719156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).