sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate

C9H11NaO4 — CID 135078897

IUPACsodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate
SMILESCC#CC/C(C(=O)OC)=C(\[O-])OC.[Na+]
InChIInChI=1S/C9H12O4.Na/c1-4-5-6-7(8(10)12-2)9(11)13-3;/h10H,6H2,1-3H3;/q;+1/p-1/b8-7-;
InChIKeyCMKGDBTZDVTOMZ-CFYXSCKTSA-M
MW206.17 g/mol
LogP-3.20
Rot. Bonds3

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

sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate (PubChem CID 135078897) has the molecular formula C9H11NaO4 and a molecular weight of 206.17 g/mol. Its IUPAC name is sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate.

Molecular Properties

Compound Namesodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate
PubChem CID135078897
Molecular FormulaC9H11NaO4
Molecular Weight206.17 g/mol
Exact Mass206.06
IUPAC Namesodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate
SMILESCC#CC/C(C(=O)OC)=C(\[O-])OC.[Na+]
InChIInChI=1S/C9H12O4.Na/c1-4-5-6-7(8(10)12-2)9(11)13-3;/h10H,6H2,1-3H3;/q;+1/p-1/b8-7-;
InChIKeyCMKGDBTZDVTOMZ-CFYXSCKTSA-M
XLogP-3.20
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 5-3.20
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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Related Compounds

sodium (Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
CID 23683928
sodium (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
CID 134883988
methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-ynoate
CID 13762327
Methyl 2-[hydroxy(methoxy)methylidene]pent-4-ynoate
CID 15977577
Sodium 1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
CID 23700125
Sodium 1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
CID 23700138
(E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
CID 101883916
methyl (2E)-2-[hydroxy(methoxy)methylidene]pent-4-ynoate
CID 101883917
lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
CID 102191831
methyl (2Z)-2-[hydroxy(methoxy)methylidene]hex-4-ynoate
CID 135078898
(Z)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
CID 177435545
(Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate
CID 177568844

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate?
The IUPAC name of sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate (CID 135078897) is sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate.
What is the SMILES notation for sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate?
The canonical SMILES for sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate is CC#CC/C(C(=O)OC)=C(\[O-])OC.[Na+].
What is the InChIKey of sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate?
The InChIKey is CMKGDBTZDVTOMZ-CFYXSCKTSA-M. The full InChI is InChI=1S/C9H12O4.Na/c1-4-5-6-7(8(10)12-2)9(11)13-3;/h10H,6H2,1-3H3;/q;+1/p-1/b8-7-;.
What are the key properties of sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate?
sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate has a molecular weight of 206.17 g/mol, XLogP of -3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-methoxy-2-methoxycarbonylhex-1-en-4-yn-1-olate is sourced from PubChem (CID 135078897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).