sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate

C8H13NaO4 — CID 58733597

IUPACsodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
SMILESCO/C([O-])=C/C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C8H14O4.Na/c1-8(2,3)12-7(10)5-6(9)11-4;/h5,9H,1-4H3;/q;+1/p-1/b6-5+;
InChIKeyNBUHYQNCPCFMGV-IPZCTEOASA-M
MW196.18 g/mol
LogP-2.82
Rot. Bonds2

About sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate

sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (PubChem CID 58733597) has the molecular formula C8H13NaO4 and a molecular weight of 196.18 g/mol. Its IUPAC name is sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
PubChem CID58733597
Molecular FormulaC8H13NaO4
Molecular Weight196.18 g/mol
Exact Mass196.07
IUPAC Namesodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
SMILESCO/C([O-])=C/C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C8H14O4.Na/c1-8(2,3)12-7(10)5-6(9)11-4;/h5,9H,1-4H3;/q;+1/p-1/b6-5+;
InChIKeyNBUHYQNCPCFMGV-IPZCTEOASA-M
XLogP-2.82
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-2.82
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'}

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Related Compounds

sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 5478996
sodium (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 637940
Sodium 1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 23700127
sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 23693915
Di-t-butyl sodiomalonate
CID 129712716
(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate
CID 134872964
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
tert-butyl (Z)-3-methoxyprop-2-enoate
CID 134985904
tert-butyl (E)-3-methoxyprop-2-enoate
CID 23124908
Tert-butyl 3-hydroxy-3-methoxyprop-2-enoate
CID 23692137
Sodium 1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 72405545
Tert-butyl 3-methoxyprop-2-enoate
CID 74018981

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (CID 58733597) is sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate is CO/C([O-])=C/C(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The InChIKey is NBUHYQNCPCFMGV-IPZCTEOASA-M. The full InChI is InChI=1S/C8H14O4.Na/c1-8(2,3)12-7(10)5-6(9)11-4;/h5,9H,1-4H3;/q;+1/p-1/b6-5+;.
What are the key properties of sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate has a molecular weight of 196.18 g/mol, XLogP of -2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 58733597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).