methyl (2Z)-2-(dimethylaminomethylidene)butanoate

C8H15NO2 — CID 118430664

IUPACmethyl (2Z)-2-(dimethylaminomethylidene)butanoate
SMILESCC/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C8H15NO2/c1-5-7(6-9(2)3)8(10)11-4/h6H,5H2,1-4H3/b7-6-
InChIKeyNQFQIVCXCAAUOD-SREVYHEPSA-N
MW157.21 g/mol
LogP1.01
Rot. Bonds3

About methyl (2Z)-2-(dimethylaminomethylidene)butanoate

methyl (2Z)-2-(dimethylaminomethylidene)butanoate (PubChem CID 118430664) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl (2Z)-2-(dimethylaminomethylidene)butanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(dimethylaminomethylidene)butanoate
PubChem CID118430664
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl (2Z)-2-(dimethylaminomethylidene)butanoate
SMILESCC/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C8H15NO2/c1-5-7(6-9(2)3)8(10)11-4/h6H,5H2,1-4H3/b7-6-
InChIKeyNQFQIVCXCAAUOD-SREVYHEPSA-N
XLogP1.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610
methyl (2E,4E)-5-(dimethylamino)-2-ethylpenta-2,4-dienoate
CID 6385627
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
(2-chloro-3-methoxyphenyl) 2-(dimethylaminomethylidene)butanoate
CID 174494070
methyl (E)-2-dimethoxyphosphoryl-3-(dimethylamino)prop-2-enoate
CID 100981050
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
ethyl 3-(dimethylamino)-2-methoxyprop-2-enoate
CID 142611007
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl 2-ethyl-4-[(4-ethylcyclohexyl)-methylamino]but-2-enoate
CID 77102428
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
(Z)-5-(dimethylamino)-4-methoxycarbonyl-3-oxopent-4-enoic acid
CID 175545207

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(dimethylaminomethylidene)butanoate?
The IUPAC name of methyl (2Z)-2-(dimethylaminomethylidene)butanoate (CID 118430664) is methyl (2Z)-2-(dimethylaminomethylidene)butanoate.
What is the SMILES notation for methyl (2Z)-2-(dimethylaminomethylidene)butanoate?
The canonical SMILES for methyl (2Z)-2-(dimethylaminomethylidene)butanoate is CC/C(=C/N(C)C)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(dimethylaminomethylidene)butanoate?
The InChIKey is NQFQIVCXCAAUOD-SREVYHEPSA-N. The full InChI is InChI=1S/C8H15NO2/c1-5-7(6-9(2)3)8(10)11-4/h6H,5H2,1-4H3/b7-6-.
What are the key properties of methyl (2Z)-2-(dimethylaminomethylidene)butanoate?
methyl (2Z)-2-(dimethylaminomethylidene)butanoate has a molecular weight of 157.21 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(dimethylaminomethylidene)butanoate is sourced from PubChem (CID 118430664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).