ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate

C13H23NO5 — CID 123925064

IUPACethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)C(OCC)OCC
InChIInChI=1S/C13H23NO5/c1-6-17-12(16)10(9-14(4)5)11(15)13(18-7-2)19-8-3/h9,13H,6-8H2,1-5H3
InChIKeySZFFCEBBQIJXEV-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.96
Rot. Bonds9

About ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate

ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate (PubChem CID 123925064) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
PubChem CID123925064
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nameethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)C(OCC)OCC
InChIInChI=1S/C13H23NO5/c1-6-17-12(16)10(9-14(4)5)11(15)13(18-7-2)19-8-3/h9,13H,6-8H2,1-5H3
InChIKeySZFFCEBBQIJXEV-UHFFFAOYSA-N
XLogP0.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
CID 76641612
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate
CID 73212107
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
ethyl 4,4-diethoxy-2-(furan-2-ylmethylidene)-3-oxobutanoate
CID 70073300
ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 10924037
ethyl (E)-2-(diethoxymethyl)-3-hydroxyprop-2-enoate
CID 89407556
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
CID 156757186
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate?
The IUPAC name of ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate (CID 123925064) is ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate?
The canonical SMILES for ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate is CCOC(=O)C(=CN(C)C)C(=O)C(OCC)OCC.
What is the InChIKey of ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate?
The InChIKey is SZFFCEBBQIJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-6-17-12(16)10(9-14(4)5)11(15)13(18-7-2)19-8-3/h9,13H,6-8H2,1-5H3.
What are the key properties of ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate?
ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate has a molecular weight of 273.33 g/mol, XLogP of 0.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate is sourced from PubChem (CID 123925064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).