1,3-diethoxy-3-oxoprop-1-en-1-olate;methane

C9H19O4- — CID 158133610

IUPAC1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
SMILESC.C.CCOC(=O)C=C([O-])OCC
InChIInChI=1S/C7H12O4.2CH4/c1-3-10-6(8)5-7(9)11-4-2;;/h5,8H,3-4H2,1-2H3;2*1H4/p-1
InChIKeyIXNNVOUOZMOVGE-UHFFFAOYSA-M
MW191.25 g/mol
LogP1.06
Rot. Bonds4

About 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane

1,3-diethoxy-3-oxoprop-1-en-1-olate;methane (PubChem CID 158133610) has the molecular formula C9H19O4- and a molecular weight of 191.25 g/mol. Its IUPAC name is 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane.

Molecular Properties

Compound Name1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
PubChem CID158133610
Molecular FormulaC9H19O4-
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Name1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
SMILESC.C.CCOC(=O)C=C([O-])OCC
InChIInChI=1S/C7H12O4.2CH4/c1-3-10-6(8)5-7(9)11-4-2;;/h5,8H,3-4H2,1-2H3;2*1H4/p-1
InChIKeyIXNNVOUOZMOVGE-UHFFFAOYSA-M
XLogP1.06
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.06
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

tetrakis((E)-1,3-diethoxy-3-oxoprop-1-en-1-olate);toluene;zirconium(4+)
CID 139148926
potassium (Z)-1-ethoxy-3-oxobut-1-en-1-olate
CID 23661877
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698905
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610
(E)-1-ethoxy-2-[(2-ethoxy-2-oxoethylidene)amino]ethenolate
CID 146163511
CID 57369572
CID 57369572
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856

Frequently Asked Questions

What is the IUPAC name of 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane?
The IUPAC name of 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane (CID 158133610) is 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane.
What is the SMILES notation for 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane?
The canonical SMILES for 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane is C.C.CCOC(=O)C=C([O-])OCC.
What is the InChIKey of 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane?
The InChIKey is IXNNVOUOZMOVGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4.2CH4/c1-3-10-6(8)5-7(9)11-4-2;;/h5,8H,3-4H2,1-2H3;2*1H4/p-1.
What are the key properties of 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane?
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane has a molecular weight of 191.25 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-3-oxoprop-1-en-1-olate;methane is sourced from PubChem (CID 158133610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).