ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate

C11H19NO3 — CID 87523307

IUPACethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
SMILESCCC/C(=C\N(C)C)C(=O)C(=O)OCC
InChIInChI=1S/C11H19NO3/c1-5-7-9(8-12(3)4)10(13)11(14)15-6-2/h8H,5-7H2,1-4H3/b9-8+
InChIKeyKRXKDALUMFPYBM-CMDGGOBGSA-N
MW213.28 g/mol
LogP1.36
Rot. Bonds6

About ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate

ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate (PubChem CID 87523307) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate.

Molecular Properties

Compound Nameethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
PubChem CID87523307
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
SMILESCCC/C(=C\N(C)C)C(=O)C(=O)OCC
InChIInChI=1S/C11H19NO3/c1-5-7-9(8-12(3)4)10(13)11(14)15-6-2/h8H,5-7H2,1-4H3/b9-8+
InChIKeyKRXKDALUMFPYBM-CMDGGOBGSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
CID 150951259
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
ethyl (E)-4-(dimethylamino)-3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxobut-3-enoate
CID 11846845
2-(dimethylaminomethylidene)hexanamide
CID 141171863
ethyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 14003879
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
ethyl 3-(dimethylamino)-2-(dimethylsulfamoyl)prop-2-enoate
CID 123281990
ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766
ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
CID 135077752
ethyl 3-(dimethylamino)-2-isocyanatoprop-2-enoate
CID 54395864

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate?
The IUPAC name of ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate (CID 87523307) is ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate.
What is the SMILES notation for ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate?
The canonical SMILES for ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate is CCC/C(=C\N(C)C)C(=O)C(=O)OCC.
What is the InChIKey of ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate?
The InChIKey is KRXKDALUMFPYBM-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-7-9(8-12(3)4)10(13)11(14)15-6-2/h8H,5-7H2,1-4H3/b9-8+.
What are the key properties of ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate?
ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate has a molecular weight of 213.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate is sourced from PubChem (CID 87523307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).