(Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate

C8H9O4- — CID 177435545

IUPAC(Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
SMILESC#CC/C(C(=O)OC)=C(\[O-])OC
InChIInChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,9H,5H2,2-3H3/p-1/b7-6-
InChIKeyKWMFAQBZBQSSFM-SREVYHEPSA-M
MW169.16 g/mol
LogP-0.60
Rot. Bonds3

About (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate

(Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate (PubChem CID 177435545) has the molecular formula C8H9O4- and a molecular weight of 169.16 g/mol. Its IUPAC name is (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate.

Molecular Properties

Compound Name(Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
PubChem CID177435545
Molecular FormulaC8H9O4-
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name(Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
SMILESC#CC/C(C(=O)OC)=C(\[O-])OC
InChIInChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,9H,5H2,2-3H3/p-1/b7-6-
InChIKeyKWMFAQBZBQSSFM-SREVYHEPSA-M
XLogP-0.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.60
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 (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The IUPAC name of (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate (CID 177435545) is (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate.
What is the SMILES notation for (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The canonical SMILES for (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate is C#CC/C(C(=O)OC)=C(\[O-])OC.
What is the InChIKey of (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The InChIKey is KWMFAQBZBQSSFM-SREVYHEPSA-M. The full InChI is InChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,9H,5H2,2-3H3/p-1/b7-6-.
What are the key properties of (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
(Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate has a molecular weight of 169.16 g/mol, XLogP of -0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate is sourced from PubChem (CID 177435545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).