sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate

C10H15NaO4 — CID 23706784

IUPACsodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate
SMILESC=CCC(C(=O)OCC)=C([O-])OCC.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;/h4,11H,1,5-7H2,2-3H3;/q;+1/p-1
InChIKeyYXHAAXDCSZESQQ-UHFFFAOYSA-M
MW222.22 g/mol
LogP-2.26
Rot. Bonds6

About sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate

sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate (PubChem CID 23706784) has the molecular formula C10H15NaO4 and a molecular weight of 222.22 g/mol. Its IUPAC name is sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate.

Molecular Properties

Compound Namesodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate
PubChem CID23706784
Molecular FormulaC10H15NaO4
Molecular Weight222.22 g/mol
Exact Mass222.09
IUPAC Namesodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate
SMILESC=CCC(C(=O)OCC)=C([O-])OCC.[Na+]
InChIInChI=1S/C10H16O4.Na/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;/h4,11H,1,5-7H2,2-3H3;/q;+1/p-1
InChIKeyYXHAAXDCSZESQQ-UHFFFAOYSA-M
XLogP-2.26
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-2.26
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'}

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Related Compounds

Ethyl 2-methylene-4-pentenoate
CID 11829534
Ethyl 2-ethenylidenepent-4-enoate
CID 11954602
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 (E)-1-ethoxy-2-ethoxycarbonylbut-1-en-1-olate
CID 134883988
sodium (1E)-1-ethoxy-2-ethoxycarbonyl-6-methylhepta-1,4,5-trien-1-olate
CID 134963436
Propyl 2-methylidenepent-4-enoate
CID 20187284
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-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate?
The IUPAC name of sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate (CID 23706784) is sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate.
What is the SMILES notation for sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate?
The canonical SMILES for sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate is C=CCC(C(=O)OCC)=C([O-])OCC.[Na+].
What is the InChIKey of sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate?
The InChIKey is YXHAAXDCSZESQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16O4.Na/c1-4-7-8(9(11)13-5-2)10(12)14-6-3;/h4,11H,1,5-7H2,2-3H3;/q;+1/p-1.
What are the key properties of sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate?
sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate has a molecular weight of 222.22 g/mol, XLogP of -2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethoxy-2-ethoxycarbonylpenta-1,4-dien-1-olate is sourced from PubChem (CID 23706784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).