(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate

C8H13O4- — CID 134872964

IUPAC(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate
SMILESCO/C([O-])=C/C(=O)OCC(C)C
InChIInChI=1S/C8H14O4/c1-6(2)5-12-8(10)4-7(9)11-3/h4,6,9H,5H2,1-3H3/p-1/b7-4+
InChIKeySQNJQVXVGCSMQX-QPJJXVBHSA-M
MW173.19 g/mol
LogP0.03
Rot. Bonds4

About (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate

(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate (PubChem CID 134872964) has the molecular formula C8H13O4- and a molecular weight of 173.19 g/mol. Its IUPAC name is (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate
PubChem CID134872964
Molecular FormulaC8H13O4-
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate
SMILESCO/C([O-])=C/C(=O)OCC(C)C
InChIInChI=1S/C8H14O4/c1-6(2)5-12-8(10)4-7(9)11-3/h4,6,9H,5H2,1-3H3/p-1/b7-4+
InChIKeySQNJQVXVGCSMQX-QPJJXVBHSA-M
XLogP0.03
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.03
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)-1-methoxy-3-(2-methylpropoxy)-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

2-Propenoic acid, 3,3-diethoxy-, ethyl ester
CID 169388
sodium (Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 5478996
ethyl (E)-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]prop-2-enoate
CID 125469663
sodium (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 637940
ethyl (E)-3-ethoxy-3-hydroxyprop-2-enoate
CID 637941
(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 6261095
Diethyl penta-2,3-dienedioate
CID 12436379
CID 13024898
CID 13024898
Sodium 1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 23700127
Ethoxycarbonylvinyl ether
CID 129814638
Ethyl 3-ethoxy-3-fluorooxyprop-2-enoate
CID 87649813
Ethyl 3,3-dimethoxyprop-2-enoate
CID 91706486

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate?
The IUPAC name of (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate (CID 134872964) is (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate?
The canonical SMILES for (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate is CO/C([O-])=C/C(=O)OCC(C)C.
What is the InChIKey of (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate?
The InChIKey is SQNJQVXVGCSMQX-QPJJXVBHSA-M. The full InChI is InChI=1S/C8H14O4/c1-6(2)5-12-8(10)4-7(9)11-3/h4,6,9H,5H2,1-3H3/p-1/b7-4+.
What are the key properties of (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate?
(E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate has a molecular weight of 173.19 g/mol, XLogP of 0.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-3-(2-methylpropoxy)-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 134872964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).