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

C25H40Na2O3 — CID 173427175

IUPACdisodium;hydride;[(Z)-octadec-9-enoyl] benzoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccccc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H38O3.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)28-25(27)23-20-17-16-18-21-23;;;;/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3;;;;/q;2*+1;2*-1/b10-9-;;;;
InChIKeyVYTROAWJWHIMSM-HKIWRJGFSA-N
MW434.57 g/mol
LogP1.64
Rot. Bonds16

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

disodium;hydride;[(Z)-octadec-9-enoyl] benzoate (PubChem CID 173427175) has the molecular formula C25H40Na2O3 and a molecular weight of 434.57 g/mol. Its IUPAC name is disodium;hydride;[(Z)-octadec-9-enoyl] benzoate.

Molecular Properties

Compound Namedisodium;hydride;[(Z)-octadec-9-enoyl] benzoate
PubChem CID173427175
Molecular FormulaC25H40Na2O3
Molecular Weight434.57 g/mol
Exact Mass434.28
IUPAC Namedisodium;hydride;[(Z)-octadec-9-enoyl] benzoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccccc1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C25H38O3.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)28-25(27)23-20-17-16-18-21-23;;;;/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3;;;;/q;2*+1;2*-1/b10-9-;;;;
InChIKeyVYTROAWJWHIMSM-HKIWRJGFSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 51.64
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

bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
CID 174600003
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
dibenzoyl octanedioate
CID 175475842
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
phenacyl octadec-6-enoate
CID 71430261
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;[(Z)-octadec-9-enoyl] benzoate?
The IUPAC name of disodium;hydride;[(Z)-octadec-9-enoyl] benzoate (CID 173427175) is disodium;hydride;[(Z)-octadec-9-enoyl] benzoate.
What is the SMILES notation for disodium;hydride;[(Z)-octadec-9-enoyl] benzoate?
The canonical SMILES for disodium;hydride;[(Z)-octadec-9-enoyl] benzoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)c1ccccc1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;hydride;[(Z)-octadec-9-enoyl] benzoate?
The InChIKey is VYTROAWJWHIMSM-HKIWRJGFSA-N. The full InChI is InChI=1S/C25H38O3.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)28-25(27)23-20-17-16-18-21-23;;;;/h9-10,16-18,20-21H,2-8,11-15,19,22H2,1H3;;;;/q;2*+1;2*-1/b10-9-;;;;.
What are the key properties of disodium;hydride;[(Z)-octadec-9-enoyl] benzoate?
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate has a molecular weight of 434.57 g/mol, XLogP of 1.64, 16 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] benzoate is sourced from PubChem (CID 173427175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).