disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate

C36H68Na2O3 — CID 173022555

IUPACdisodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C36H66O3.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h17-20H,3-16,21-34H2,1-2H3;;;;/q;2*+1;2*-1/b19-17-,20-18-;;;;
InChIKeyFVVPDDCSOWBIOU-ANKSRXRDSA-N
MW594.92 g/mol
LogP6.36
Rot. Bonds30

About disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate

disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate (PubChem CID 173022555) has the molecular formula C36H68Na2O3 and a molecular weight of 594.92 g/mol. Its IUPAC name is disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Namedisodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
PubChem CID173022555
Molecular FormulaC36H68Na2O3
Molecular Weight594.92 g/mol
Exact Mass594.50
IUPAC Namedisodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C36H66O3.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h17-20H,3-16,21-34H2,1-2H3;;;;/q;2*+1;2*-1/b19-17-,20-18-;;;;
InChIKeyFVVPDDCSOWBIOU-ANKSRXRDSA-N
XLogP6.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
sodium;hydride;octanoyl octadecanoate
CID 173299765
acetyl (Z)-octadec-9-enoate
CID 11174744

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
The IUPAC name of disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate (CID 173022555) is disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate.
What is the SMILES notation for disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
The canonical SMILES for disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
The InChIKey is FVVPDDCSOWBIOU-ANKSRXRDSA-N. The full InChI is InChI=1S/C36H66O3.2Na.2H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;;;/h17-20H,3-16,21-34H2,1-2H3;;;;/q;2*+1;2*-1/b19-17-,20-18-;;;;.
What are the key properties of disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate has a molecular weight of 594.92 g/mol, XLogP of 6.36, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 173022555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).