sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate

C15H21NaO8 — CID 4116880

IUPACsodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(=C[C-](C(=O)OCC)C(=O)OCC)C(=O)OCC.[Na+]
InChIInChI=1S/C15H21O8.Na/c1-5-20-12(16)10(13(17)21-6-2)9-11(14(18)22-7-3)15(19)23-8-4;/h9H,5-8H2,1-4H3;/q-1;+1
InChIKeyWICCSIAZMQKRPB-UHFFFAOYSA-N
MW352.32 g/mol
LogP-2.26
Rot. Bonds9

About sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate

sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate (PubChem CID 4116880) has the molecular formula C15H21NaO8 and a molecular weight of 352.32 g/mol. Its IUPAC name is sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Namesodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate
PubChem CID4116880
Molecular FormulaC15H21NaO8
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Namesodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(=C[C-](C(=O)OCC)C(=O)OCC)C(=O)OCC.[Na+]
InChIInChI=1S/C15H21O8.Na/c1-5-20-12(16)10(13(17)21-6-2)9-11(14(18)22-7-3)15(19)23-8-4;/h9H,5-8H2,1-4H3;/q-1;+1
InChIKeyWICCSIAZMQKRPB-UHFFFAOYSA-N
XLogP-2.26
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
sodium ethyl 2-methylpropanoate
CID 21400557
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
CID 159370772
CID 159370772
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 2,2-difluoroacetate;tungsten(2+)
CID 21037782
potassium 2-ethoxy-2-oxoacetate
CID 23678856

Frequently Asked Questions

What is the IUPAC name of sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate?
The IUPAC name of sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate (CID 4116880) is sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate.
What is the SMILES notation for sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate?
The canonical SMILES for sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate is CCOC(=O)C(=C[C-](C(=O)OCC)C(=O)OCC)C(=O)OCC.[Na+].
What is the InChIKey of sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate?
The InChIKey is WICCSIAZMQKRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O8.Na/c1-5-20-12(16)10(13(17)21-6-2)9-11(14(18)22-7-3)15(19)23-8-4;/h9H,5-8H2,1-4H3;/q-1;+1.
What are the key properties of sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate?
sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate has a molecular weight of 352.32 g/mol, XLogP of -2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 4116880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).