sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate

C8H11NaO4 — CID 23691546

IUPACsodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
SMILESC=CCC(C(=O)OC)=C([O-])OC.[Na+]
InChIInChI=1S/C8H12O4.Na/c1-4-5-6(7(9)11-2)8(10)12-3;/h4,9H,1,5H2,2-3H3;/q;+1/p-1
InChIKeyPEFYZLQZJGEYCW-UHFFFAOYSA-M
MW194.16 g/mol
LogP-3.04
Rot. Bonds4

About sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate

sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate (PubChem CID 23691546) has the molecular formula C8H11NaO4 and a molecular weight of 194.16 g/mol. Its IUPAC name is sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate.

Molecular Properties

Compound Namesodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
PubChem CID23691546
Molecular FormulaC8H11NaO4
Molecular Weight194.16 g/mol
Exact Mass194.06
IUPAC Namesodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
SMILESC=CCC(C(=O)OC)=C([O-])OC.[Na+]
InChIInChI=1S/C8H12O4.Na/c1-4-5-6(7(9)11-2)8(10)12-3;/h4,9H,1,5H2,2-3H3;/q;+1/p-1
InChIKeyPEFYZLQZJGEYCW-UHFFFAOYSA-M
XLogP-3.04
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 5-3.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(dimethoxymethylidene)-3-methylbut-3-enoate
CID 85863522
Ethyl 4h-pyran-3-carboxylate
CID 91037175
methyl (2Z)-2-[hydroxy(methoxy)methylidene]pent-4-enoate
CID 15204813
2,2-Dimethyl-6-oxo-5-prop-2-enyl-1,3-dioxin-4-olate
CID 101130250
1-Butene-b-methyl-methacrylate
CID 129693269
(1E)-1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate
CID 134864088
sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate
CID 134963436
[(1E)-2-methylbuta-1,3-dienyl] 2-methylidenebutanoate
CID 87775097
Methyl 2-methylidenepent-4-enoate;bis(methyl 2-methylprop-2-enoate)
CID 88747541
methyl 4H-pyran-3-carboxylate
CID 91148663
Ethenyl 5-(2-methylprop-2-enoyloxy)pent-4-enoate
CID 91543406
Ethyl 2-(ethoxymethylidene)pent-4-enoate
CID 139758938

Frequently Asked Questions

What is the IUPAC name of sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
The IUPAC name of sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate (CID 23691546) is sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate.
What is the SMILES notation for sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
The canonical SMILES for sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate is C=CCC(C(=O)OC)=C([O-])OC.[Na+].
What is the InChIKey of sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
The InChIKey is PEFYZLQZJGEYCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O4.Na/c1-4-5-6(7(9)11-2)8(10)12-3;/h4,9H,1,5H2,2-3H3;/q;+1/p-1.
What are the key properties of sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate?
sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate has a molecular weight of 194.16 g/mol, XLogP of -3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methoxy-2-methoxycarbonylpenta-1,4-dien-1-olate is sourced from PubChem (CID 23691546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).