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

C7H11O4- — CID 6261095

IUPAC(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C=C(\[O-])OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h5,8H,3-4H2,1-2H3/p-1/b6-5+
InChIKeyOCLNNZJKXPZQIR-AATRIKPKSA-M
MW159.16 g/mol
LogP-0.21
Rot. Bonds4

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

(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate (PubChem CID 6261095) has the molecular formula C7H11O4- and a molecular weight of 159.16 g/mol. Its IUPAC name is (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
PubChem CID6261095
Molecular FormulaC7H11O4-
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
SMILESCCOC(=O)/C=C(\[O-])OCC
InChIInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h5,8H,3-4H2,1-2H3/p-1/b6-5+
InChIKeyOCLNNZJKXPZQIR-AATRIKPKSA-M
XLogP-0.21
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-0.21
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

Ethyl 2,3-butadienoate
CID 4066088
Ethyl (2E)-3-ethoxy-2-propenoate
CID 5366269
1,3-Diacetoxypropene, (E)-
CID 6371397
Ethyl penta-2,3-dienoate
CID 533696
2-Propenoic acid, 3,3-diethoxy-, ethyl ester
CID 169388
1,3-Diacetoxypropene, (Z)-
CID 5354655
2,2-Dimethyl-2,4-dihydro-1,3-dioxin-4-one
CID 13157035
Ethyl 3-ethoxy-2-propenoate
CID 221780
Ethyl 3-acetoxyacrylate
CID 3047722
Ethyl acetoxyacrylate
CID 6446644
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

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate (CID 6261095) is (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate is CCOC(=O)/C=C(\[O-])OCC.
What is the InChIKey of (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is OCLNNZJKXPZQIR-AATRIKPKSA-M. The full InChI is InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h5,8H,3-4H2,1-2H3/p-1/b6-5+.
What are the key properties of (E)-1,3-diethoxy-3-oxoprop-1-en-1-olate?
(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 159.16 g/mol, XLogP of -0.21, 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-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 6261095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).