(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate

C8H13O4- — CID 13026811

IUPAC(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(C)=C(\[O-])OCC
InChIInChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h9H,4-5H2,1-3H3/p-1/b7-6+
InChIKeyUWEPOPQVDJGSPE-VOTSOKGWSA-M
MW173.19 g/mol
LogP0.18
Rot. Bonds4

About (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate

(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate (PubChem CID 13026811) has the molecular formula C8H13O4- and a molecular weight of 173.19 g/mol. Its IUPAC name is (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
PubChem CID13026811
Molecular FormulaC8H13O4-
Molecular Weight173.19 g/mol
Exact Mass173.08
IUPAC Name(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C(C)=C(\[O-])OCC
InChIInChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h9H,4-5H2,1-3H3/p-1/b7-6+
InChIKeyUWEPOPQVDJGSPE-VOTSOKGWSA-M
XLogP0.18
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 ≤ 50.18
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

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6-Methoxy-2,2,5-trimethyl-1,3-dioxin-4-one
CID 15327226
Triethyl sodiomethanetricarboxylate
CID 23690257
(E)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 60044356
Methacrylic acid.methyl methacrylate
CID 137408561
Triethoxy ethyl methacrylate
CID 137700887
Methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23264547
Ethyl 2,5-dimethylhexa-2,3,4-trienoate
CID 10855849
CID 13026810
CID 13026810
(Z)-1,3-dimethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23399039

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The IUPAC name of (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate (CID 13026811) is (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The canonical SMILES for (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate is CCOC(=O)/C(C)=C(\[O-])OCC.
What is the InChIKey of (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
The InChIKey is UWEPOPQVDJGSPE-VOTSOKGWSA-M. The full InChI is InChI=1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h9H,4-5H2,1-3H3/p-1/b7-6+.
What are the key properties of (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate?
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate has a molecular weight of 173.19 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 13026811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).