sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate

C22H35NaO5 — CID 59915183

IUPACsodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate
SMILESC#COC(=O)C([O-])=C(CCCCCCCCCCCCCC)C(=O)OCC.[Na+]
InChIInChI=1S/C22H36O5.Na/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)26-5-2)20(23)22(25)27-6-3;/h3,23H,4-5,7-18H2,1-2H3;/q;+1/p-1
InChIKeyJHNHKRFLDYIYJT-UHFFFAOYSA-M
MW402.51 g/mol
LogP1.39
Rot. Bonds16

About sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate

sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate (PubChem CID 59915183) has the molecular formula C22H35NaO5 and a molecular weight of 402.51 g/mol. Its IUPAC name is sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate.

Molecular Properties

Compound Namesodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate
PubChem CID59915183
Molecular FormulaC22H35NaO5
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Namesodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate
SMILESC#COC(=O)C([O-])=C(CCCCCCCCCCCCCC)C(=O)OCC.[Na+]
InChIInChI=1S/C22H36O5.Na/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)26-5-2)20(23)22(25)27-6-3;/h3,23H,4-5,7-18H2,1-2H3;/q;+1/p-1
InChIKeyJHNHKRFLDYIYJT-UHFFFAOYSA-M
XLogP1.39
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 51.39
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate?
The IUPAC name of sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate (CID 59915183) is sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate.
What is the SMILES notation for sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate?
The canonical SMILES for sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate is C#COC(=O)C([O-])=C(CCCCCCCCCCCCCC)C(=O)OCC.[Na+].
What is the InChIKey of sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate?
The InChIKey is JHNHKRFLDYIYJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H36O5.Na/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19(21(24)26-5-2)20(23)22(25)27-6-3;/h3,23H,4-5,7-18H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate?
sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate has a molecular weight of 402.51 g/mol, XLogP of 1.39, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxycarbonyl-1-ethynoxy-1-oxoheptadec-2-en-2-olate is sourced from PubChem (CID 59915183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).