ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate

C12H22N2O3 — CID 76641612

IUPACethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)C(C)N(C)C
InChIInChI=1S/C12H22N2O3/c1-7-17-12(16)10(8-13(3)4)11(15)9(2)14(5)6/h8-9H,7H2,1-6H3
InChIKeyLDHSNCXYPNYWQQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.51
Rot. Bonds6

About ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate

ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate (PubChem CID 76641612) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
PubChem CID76641612
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)C(C)N(C)C
InChIInChI=1S/C12H22N2O3/c1-7-17-12(16)10(8-13(3)4)11(15)9(2)14(5)6/h8-9H,7H2,1-6H3
InChIKeyLDHSNCXYPNYWQQ-UHFFFAOYSA-N
XLogP0.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
CID 123925064
sodium (2Z,5E)-6-(dimethylamino)-1-ethoxy-5-ethoxycarbonyl-1,4-dioxohexa-2,5-dien-2-olate
CID 73212107
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
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
ethyl 3-(dimethylamino)-2-(dimethylsulfamoyl)prop-2-enoate
CID 123281990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate?
The IUPAC name of ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate (CID 76641612) is ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate.
What is the SMILES notation for ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate?
The canonical SMILES for ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate is CCOC(=O)C(=CN(C)C)C(=O)C(C)N(C)C.
What is the InChIKey of ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate?
The InChIKey is LDHSNCXYPNYWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-7-17-12(16)10(8-13(3)4)11(15)9(2)14(5)6/h8-9H,7H2,1-6H3.
What are the key properties of ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate?
ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate has a molecular weight of 242.32 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate is sourced from PubChem (CID 76641612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).