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

C12H21O4- — CID 137298400

IUPAC(E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
SMILESC/C(C(=O)OC(C)(C)C)=C(/[O-])OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-8(9(13)15-11(2,3)4)10(14)16-12(5,6)7/h13H,1-7H3/p-1/b9-8+
InChIKeySQVBYUIGTHRRKJ-CMDGGOBGSA-M
MW229.30 g/mol
LogP1.74
Rot. Bonds2

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

(E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (PubChem CID 137298400) has the molecular formula C12H21O4- and a molecular weight of 229.30 g/mol. Its IUPAC name is (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
PubChem CID137298400
Molecular FormulaC12H21O4-
Molecular Weight229.30 g/mol
Exact Mass229.14
IUPAC Name(E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
SMILESC/C(C(=O)OC(C)(C)C)=C(/[O-])OC(C)(C)C
InChIInChI=1S/C12H22O4/c1-8(9(13)15-11(2,3)4)10(14)16-12(5,6)7/h13H,1-7H3/p-1/b9-8+
InChIKeySQVBYUIGTHRRKJ-CMDGGOBGSA-M
XLogP1.74
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.74
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Methoxy-2,2,5-trimethyl-1,3-dioxin-4-one
CID 15327226
CID 13026810
CID 13026810
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811
Diethyl 2-sodio-2-methylmalonate
CID 23691603
sodium (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23692578
sodium (E)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 23693915
1,5-Di-tert-butyl 2-methyl-2,3-pentadienedioate
CID 70680508
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
(Z)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135040527
Ethyl 3,3-diethoxy-2-methylprop-2-enoate
CID 19845599

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The IUPAC name of (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate (CID 137298400) is (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The canonical SMILES for (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate is C/C(C(=O)OC(C)(C)C)=C(/[O-])OC(C)(C)C.
What is the InChIKey of (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
The InChIKey is SQVBYUIGTHRRKJ-CMDGGOBGSA-M. The full InChI is InChI=1S/C12H22O4/c1-8(9(13)15-11(2,3)4)10(14)16-12(5,6)7/h13H,1-7H3/p-1/b9-8+.
What are the key properties of (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate?
(E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate has a molecular weight of 229.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 137298400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).