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

C21H37NaO5 — CID 90661191

IUPACsodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C21H38O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2;/h22H,4-17H2,1-3H3;/q;+1/p-1/b19-18-;
InChIKeyDSFKKBZGTGJHRO-TVWXOORISA-M
MW392.51 g/mol
LogP1.43
Rot. Bonds16

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

sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate (PubChem CID 90661191) has the molecular formula C21H37NaO5 and a molecular weight of 392.51 g/mol. Its IUPAC name is sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate
PubChem CID90661191
Molecular FormulaC21H37NaO5
Molecular Weight392.51 g/mol
Exact Mass392.25
IUPAC Namesodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate
SMILESCCCCCCCCCCCCCC/C(C(=O)OC)=C(/[O-])C(=O)OCC.[Na+]
InChIInChI=1S/C21H38O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2;/h22H,4-17H2,1-3H3;/q;+1/p-1/b19-18-;
InChIKeyDSFKKBZGTGJHRO-TVWXOORISA-M
XLogP1.43
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.43
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-oxoheptadec-2-en-2-olate?
The IUPAC name of sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate (CID 90661191) is sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate?
The canonical SMILES for sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate is CCCCCCCCCCCCCC/C(C(=O)OC)=C(/[O-])C(=O)OCC.[Na+].
What is the InChIKey of sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate?
The InChIKey is DSFKKBZGTGJHRO-TVWXOORISA-M. The full InChI is InChI=1S/C21H38O5.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(20(23)25-3)19(22)21(24)26-5-2;/h22H,4-17H2,1-3H3;/q;+1/p-1/b19-18-;.
What are the key properties of sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate?
sodium (Z)-1-ethoxy-3-methoxycarbonyl-1-oxoheptadec-2-en-2-olate has a molecular weight of 392.51 g/mol, XLogP of 1.43, 16 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-oxoheptadec-2-en-2-olate is sourced from PubChem (CID 90661191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).