sodium;hydride;octadec-9-enoyl octadec-9-enoate

C36H67NaO3 — CID 173290321

IUPACsodium;hydride;octadec-9-enoyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C36H66O3.Na.H/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;+1;-1
InChIKeyDSGICODXGCLHMA-UHFFFAOYSA-N
MW570.92 g/mol
LogP9.25
Rot. Bonds30

About sodium;hydride;octadec-9-enoyl octadec-9-enoate

sodium;hydride;octadec-9-enoyl octadec-9-enoate (PubChem CID 173290321) has the molecular formula C36H67NaO3 and a molecular weight of 570.92 g/mol. Its IUPAC name is sodium;hydride;octadec-9-enoyl octadec-9-enoate.

Molecular Properties

Compound Namesodium;hydride;octadec-9-enoyl octadec-9-enoate
PubChem CID173290321
Molecular FormulaC36H67NaO3
Molecular Weight570.92 g/mol
Exact Mass570.50
IUPAC Namesodium;hydride;octadec-9-enoyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C36H66O3.Na.H/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;+1;-1
InChIKeyDSGICODXGCLHMA-UHFFFAOYSA-N
XLogP9.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.92
LogP ≤ 59.25
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

disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(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 sodium;hydride;octadec-9-enoyl octadec-9-enoate?
The IUPAC name of sodium;hydride;octadec-9-enoyl octadec-9-enoate (CID 173290321) is sodium;hydride;octadec-9-enoyl octadec-9-enoate.
What is the SMILES notation for sodium;hydride;octadec-9-enoyl octadec-9-enoate?
The canonical SMILES for sodium;hydride;octadec-9-enoyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCCCCCCCC.[H-].[Na+].
What is the InChIKey of sodium;hydride;octadec-9-enoyl octadec-9-enoate?
The InChIKey is DSGICODXGCLHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O3.Na.H/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;+1;-1.
What are the key properties of sodium;hydride;octadec-9-enoyl octadec-9-enoate?
sodium;hydride;octadec-9-enoyl octadec-9-enoate has a molecular weight of 570.92 g/mol, XLogP of 9.25, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;octadec-9-enoyl octadec-9-enoate is sourced from PubChem (CID 173290321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).