disodium;(E)-2-ethyl-3-methoxybut-2-enedioate

C7H8Na2O5 — CID 59706549

IUPACdisodium;(E)-2-ethyl-3-methoxybut-2-enedioate
SMILESCC/C(C(=O)[O-])=C(\OC)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H10O5.2Na/c1-3-4(6(8)9)5(12-2)7(10)11;;/h3H2,1-2H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b5-4+;;
InChIKeyFHPQRZXRYOQAJQ-SFKRKKMESA-L
MW218.12 g/mol
LogP-8.20
Rot. Bonds4

About disodium;(E)-2-ethyl-3-methoxybut-2-enedioate

disodium;(E)-2-ethyl-3-methoxybut-2-enedioate (PubChem CID 59706549) has the molecular formula C7H8Na2O5 and a molecular weight of 218.12 g/mol. Its IUPAC name is disodium;(E)-2-ethyl-3-methoxybut-2-enedioate.

Molecular Properties

Compound Namedisodium;(E)-2-ethyl-3-methoxybut-2-enedioate
PubChem CID59706549
Molecular FormulaC7H8Na2O5
Molecular Weight218.12 g/mol
Exact Mass218.02
IUPAC Namedisodium;(E)-2-ethyl-3-methoxybut-2-enedioate
SMILESCC/C(C(=O)[O-])=C(\OC)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C7H10O5.2Na/c1-3-4(6(8)9)5(12-2)7(10)11;;/h3H2,1-2H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b5-4+;;
InChIKeyFHPQRZXRYOQAJQ-SFKRKKMESA-L
XLogP-8.20
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 5-8.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-2-ethylbut-2-enoate
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methyl (Z)-2-ethyl-3-(methylamino)pent-2-enoate
CID 146602633
(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate
CID 23372420
disodium;2-cyclopentyl-3-ethylbut-2-enedioate
CID 73230637
propanoate;uranium(4+)
CID 51035197
propanoate;hydrate
CID 19032208
propanoate;tin(4+)
CID 167712674
CID 57352970
CID 57352970
propanoate;rubidium(1+)
CID 23716263
indium(1+);propanoate
CID 101213769

Frequently Asked Questions

What is the IUPAC name of disodium;(E)-2-ethyl-3-methoxybut-2-enedioate?
The IUPAC name of disodium;(E)-2-ethyl-3-methoxybut-2-enedioate (CID 59706549) is disodium;(E)-2-ethyl-3-methoxybut-2-enedioate.
What is the SMILES notation for disodium;(E)-2-ethyl-3-methoxybut-2-enedioate?
The canonical SMILES for disodium;(E)-2-ethyl-3-methoxybut-2-enedioate is CC/C(C(=O)[O-])=C(\OC)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(E)-2-ethyl-3-methoxybut-2-enedioate?
The InChIKey is FHPQRZXRYOQAJQ-SFKRKKMESA-L. The full InChI is InChI=1S/C7H10O5.2Na/c1-3-4(6(8)9)5(12-2)7(10)11;;/h3H2,1-2H3,(H,8,9)(H,10,11);;/q;2*+1/p-2/b5-4+;;.
What are the key properties of disodium;(E)-2-ethyl-3-methoxybut-2-enedioate?
disodium;(E)-2-ethyl-3-methoxybut-2-enedioate has a molecular weight of 218.12 g/mol, XLogP of -8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(E)-2-ethyl-3-methoxybut-2-enedioate is sourced from PubChem (CID 59706549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).