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

C11H19O4- — CID 134894311

IUPAC(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
InChIInChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7,12H,1-6H3/p-1/b8-7+
InChIKeyNDBWELDYYKCRCM-BQYQJAHWSA-M
MW215.27 g/mol
LogP1.34
Rot. Bonds2

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

(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (PubChem CID 134894311) has the molecular formula C11H19O4- and a molecular weight of 215.27 g/mol. Its IUPAC name is (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
PubChem CID134894311
Molecular FormulaC11H19O4-
Molecular Weight215.27 g/mol
Exact Mass215.13
IUPAC Name(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
InChIInChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7,12H,1-6H3/p-1/b8-7+
InChIKeyNDBWELDYYKCRCM-BQYQJAHWSA-M
XLogP1.34
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.34
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

4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
tert-butyl prop-2-enoate
CID 158231977
(E)-2-chloro-1-[(2-methylpropan-2-yl)oxy]ethenolate
CID 177444306
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 86609323
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl 4-chloro-3-(chloromethyl)but-2-enoate
CID 18379383
2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 154028323
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The IUPAC name of (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (CID 134894311) is (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The canonical SMILES for (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.
What is the InChIKey of (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The InChIKey is NDBWELDYYKCRCM-BQYQJAHWSA-M. The full InChI is InChI=1S/C11H20O4/c1-10(2,3)14-8(12)7-9(13)15-11(4,5)6/h7,12H,1-6H3/p-1/b8-7+.
What are the key properties of (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
(E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate has a molecular weight of 215.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 134894311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).