sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate

C8H9NaO4 — CID 23700138

IUPACsodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
SMILESC#CCC(C(=O)OC)=C([O-])OC.[Na+]
InChIInChI=1S/C8H10O4.Na/c1-4-5-6(7(9)11-2)8(10)12-3;/h1,9H,5H2,2-3H3;/q;+1/p-1
InChIKeyIALACMQYDTUFHG-UHFFFAOYSA-M
MW192.15 g/mol
LogP-3.60
Rot. Bonds3

About sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate

sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate (PubChem CID 23700138) has the molecular formula C8H9NaO4 and a molecular weight of 192.15 g/mol. Its IUPAC name is sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate.

Molecular Properties

Compound Namesodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
PubChem CID23700138
Molecular FormulaC8H9NaO4
Molecular Weight192.15 g/mol
Exact Mass192.04
IUPAC Namesodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
SMILESC#CCC(C(=O)OC)=C([O-])OC.[Na+]
InChIInChI=1S/C8H10O4.Na/c1-4-5-6(7(9)11-2)8(10)12-3;/h1,9H,5H2,2-3H3;/q;+1/p-1
InChIKeyIALACMQYDTUFHG-UHFFFAOYSA-M
XLogP-3.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 5-3.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The IUPAC name of sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate (CID 23700138) is sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate.
What is the SMILES notation for sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The canonical SMILES for sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate is C#CCC(C(=O)OC)=C([O-])OC.[Na+].
What is the InChIKey of sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The InChIKey is IALACMQYDTUFHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O4.Na/c1-4-5-6(7(9)11-2)8(10)12-3;/h1,9H,5H2,2-3H3;/q;+1/p-1.
What are the key properties of sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate has a molecular weight of 192.15 g/mol, XLogP of -3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate is sourced from PubChem (CID 23700138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).