sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate

C23H41NaO5 — CID 90661320

IUPACsodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)OC)=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C23H42O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2;/h24H,4-19H2,1-3H3;/q;+1/p-1/b21-20-;
InChIKeyJFGLSKDSBYKTDR-CFRCJOIHSA-M
MW420.57 g/mol
LogP2.21
Rot. Bonds18

About sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate

sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate (PubChem CID 90661320) has the molecular formula C23H41NaO5 and a molecular weight of 420.57 g/mol. Its IUPAC name is sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate
PubChem CID90661320
Molecular FormulaC23H41NaO5
Molecular Weight420.57 g/mol
Exact Mass420.29
IUPAC Namesodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate
SMILESCCCCCCCCCCCCCCCC/C(C(=O)OC)=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C23H42O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2;/h24H,4-19H2,1-3H3;/q;+1/p-1/b21-20-;
InChIKeyJFGLSKDSBYKTDR-CFRCJOIHSA-M
XLogP2.21
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate?
The IUPAC name of sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate (CID 90661320) is sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate?
The canonical SMILES for sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate is CCCCCCCCCCCCCCCC/C(C(=O)OC)=C(/[O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate?
The InChIKey is JFGLSKDSBYKTDR-CFRCJOIHSA-M. The full InChI is InChI=1S/C23H42O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22(25)27-3)21(24)23(26)28-5-2;/h24H,4-19H2,1-3H3;/q;+1/p-1/b21-20-;.
What are the key properties of sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate?
sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate has a molecular weight of 420.57 g/mol, XLogP of 2.21, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxononadec-2-en-2-olate is sourced from PubChem (CID 90661320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).