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

C37H59NaO7 — CID 159702105

IUPACsodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide
SMILESC#CCCCC(=O)CC/C=C\CCCCCCCC(=O)O.C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)OC.[Na+].[OH-]
InChIInChI=1S/C19H30O3.C18H28O3.Na.H2O/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);;1H2/q;;+1;/p-1/b10-8-;9-7-;;
InChIKeyMXTFTXXFNIOOKI-ALDXHHHBSA-M
MW638.86 g/mol
LogP5.94
Rot. Bonds28

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

sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide (PubChem CID 159702105) has the molecular formula C37H59NaO7 and a molecular weight of 638.86 g/mol. Its IUPAC name is sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide.

Molecular Properties

Compound Namesodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide
PubChem CID159702105
Molecular FormulaC37H59NaO7
Molecular Weight638.86 g/mol
Exact Mass638.42
IUPAC Namesodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide
SMILESC#CCCCC(=O)CC/C=C\CCCCCCCC(=O)O.C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)OC.[Na+].[OH-]
InChIInChI=1S/C19H30O3.C18H28O3.Na.H2O/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);;1H2/q;;+1;/p-1/b10-8-;9-7-;;
InChIKeyMXTFTXXFNIOOKI-ALDXHHHBSA-M
XLogP5.94
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

sodium;hydride;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid
CID 160719156
(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;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide?
The IUPAC name of sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide (CID 159702105) is sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide.
What is the SMILES notation for sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide?
The canonical SMILES for sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide is C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)O.C#CCCCC(=O)CC/C=C\CCCCCCCC(=O)OC.[Na+].[OH-].
What is the InChIKey of sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide?
The InChIKey is MXTFTXXFNIOOKI-ALDXHHHBSA-M. The full InChI is InChI=1S/C19H30O3.C18H28O3.Na.H2O/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);;1H2/q;;+1;/p-1/b10-8-;9-7-;;.
What are the key properties of sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide?
sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide has a molecular weight of 638.86 g/mol, XLogP of 5.94, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methyl (Z)-13-oxooctadec-9-en-17-ynoate;(Z)-13-oxooctadec-9-en-17-ynoic acid;hydroxide is sourced from PubChem (CID 159702105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).