sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate

C23H41NaO4 — CID 23711382

IUPACsodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate
SMILESC=CCC(CCCCCCCCCCCCCCC)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C23H42O4.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(17-4-2)27-23(26)20-19-22(24)25;/h4,21H,2-3,5-20H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyCJYBSSAYCUHSJB-UHFFFAOYSA-M
MW404.57 g/mol
LogP2.49
Rot. Bonds20

About sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate

sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate (PubChem CID 23711382) has the molecular formula C23H41NaO4 and a molecular weight of 404.57 g/mol. Its IUPAC name is sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate
PubChem CID23711382
Molecular FormulaC23H41NaO4
Molecular Weight404.57 g/mol
Exact Mass404.29
IUPAC Namesodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate
SMILESC=CCC(CCCCCCCCCCCCCCC)OC(=O)CCC(=O)[O-].[Na+]
InChIInChI=1S/C23H42O4.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(17-4-2)27-23(26)20-19-22(24)25;/h4,21H,2-3,5-20H2,1H3,(H,24,25);/q;+1/p-1
InChIKeyCJYBSSAYCUHSJB-UHFFFAOYSA-M
XLogP2.49
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate?
The IUPAC name of sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate (CID 23711382) is sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate.
What is the SMILES notation for sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate?
The canonical SMILES for sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate is C=CCC(CCCCCCCCCCCCCCC)OC(=O)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate?
The InChIKey is CJYBSSAYCUHSJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H42O4.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(17-4-2)27-23(26)20-19-22(24)25;/h4,21H,2-3,5-20H2,1H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate?
sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate has a molecular weight of 404.57 g/mol, XLogP of 2.49, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-nonadec-1-en-4-yloxy-4-oxobutanoate is sourced from PubChem (CID 23711382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).