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

C11H19NaO4 — CID 23693915

IUPACsodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
SMILESCC(C)(C)OC(=O)/C=C(\[O-])OC(C)(C)C.[Na+]
InChIInChI=1S/C11H20O4.Na/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7+;
InChIKeyWIGKFAHICKJUMT-USRGLUTNSA-M
MW238.26 g/mol
LogP-1.65
Rot. Bonds2

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

sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (PubChem CID 23693915) has the molecular formula C11H19NaO4 and a molecular weight of 238.26 g/mol. Its IUPAC name is sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
PubChem CID23693915
Molecular FormulaC11H19NaO4
Molecular Weight238.26 g/mol
Exact Mass238.12
IUPAC Namesodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
SMILESCC(C)(C)OC(=O)/C=C(\[O-])OC(C)(C)C.[Na+]
InChIInChI=1S/C11H20O4.Na/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7+;
InChIKeyWIGKFAHICKJUMT-USRGLUTNSA-M
XLogP-1.65
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.65
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

Di-t-butyl sodiomalonate
CID 129712716
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894311
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
Ditert-butyl penta-2,3-dienedioate
CID 134982802
(E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 137298400
Tert-butyl 3-hydroxy-3-methoxyprop-2-enoate
CID 23692137
sodium (E)-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 58733597
Sodium 1-methoxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 72405545
2-Tert-butylperoxypropan-2-yl prop-2-enoate
CID 87625880
Tert-butyl 3,3-diethoxyprop-2-enoate
CID 141439430
1,3-Diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
(2-Methylpropan-2-yl)oxycarbonyl 4-methylpenta-2,3-dienoate
CID 174429009

Frequently Asked Questions

What is the IUPAC name of sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (CID 23693915) is sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate is CC(C)(C)OC(=O)/C=C(\[O-])OC(C)(C)C.[Na+].
What is the InChIKey of sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The InChIKey is WIGKFAHICKJUMT-USRGLUTNSA-M. The full InChI is InChI=1S/C11H20O4.Na/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7+;.
What are the key properties of sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate has a molecular weight of 238.26 g/mol, XLogP of -1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 23693915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).