ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate

C11H19NO3 — CID 14003879

IUPACethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-6-15-11(14)9(7-12(4)5)10(13)8(2)3/h7-8H,6H2,1-5H3/b9-7+
InChIKeyHNFBOLBPJYXIAK-VQHVLOKHSA-N
MW213.28 g/mol
LogP1.22
Rot. Bonds5

About ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate

ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate (PubChem CID 14003879) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
PubChem CID14003879
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
SMILESCCOC(=O)/C(=C/N(C)C)C(=O)C(C)C
InChIInChI=1S/C11H19NO3/c1-6-15-11(14)9(7-12(4)5)10(13)8(2)3/h7-8H,6H2,1-5H3/b9-7+
InChIKeyHNFBOLBPJYXIAK-VQHVLOKHSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(dimethylamino)-2-(dimethylaminomethylidene)-3-oxopentanoate
CID 76641612
ethyl 2-(dimethylaminomethylidene)-4,4-diethoxy-3-oxobutanoate
CID 123925064
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
CID 168980029
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
diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
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 (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
CID 87523307

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
The IUPAC name of ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate (CID 14003879) is ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
The canonical SMILES for ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate is CCOC(=O)/C(=C/N(C)C)C(=O)C(C)C.
What is the InChIKey of ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
The InChIKey is HNFBOLBPJYXIAK-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-15-11(14)9(7-12(4)5)10(13)8(2)3/h7-8H,6H2,1-5H3/b9-7+.
What are the key properties of ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate?
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate has a molecular weight of 213.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate is sourced from PubChem (CID 14003879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).