tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate

C12H21NO2 — CID 175330183

IUPACtert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate
SMILESCC=CC/C(=C/NC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-10(9-13-5)11(14)15-12(2,3)4/h6-7,9,13H,8H2,1-5H3/b7-6?,10-9-
InChIKeyKBXHYOUYJLPIJE-CZTAHCJSSA-N
MW211.30 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate

tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate (PubChem CID 175330183) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate
PubChem CID175330183
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate
SMILESCC=CC/C(=C/NC)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO2/c1-6-7-8-10(9-13-5)11(14)15-12(2,3)4/h6-7,9,13H,8H2,1-5H3/b7-6?,10-9-
InChIKeyKBXHYOUYJLPIJE-CZTAHCJSSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] pent-3-enoate
CID 171736281
tert-butyl hex-4-enoate
CID 86102608
ditert-butyl (2E)-2-(2,2-dimethylpropylidene)pentanedioate
CID 11012422
2-ethylidenehex-4-enoic acid
CID 154267649
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
(Z)-1-[(E)-but-2-enoxy]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-ene-2-diazonium
CID 10082998
tert-butyl 2-bromobut-2-enoate
CID 86092926
[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709
ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl N-amino-N-[(E)-but-2-enyl]carbamate
CID 131234947
ditert-butyl pentanedioate
CID 3016405
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate?
The IUPAC name of tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate (CID 175330183) is tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate.
What is the SMILES notation for tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate?
The canonical SMILES for tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate is CC=CC/C(=C/NC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate?
The InChIKey is KBXHYOUYJLPIJE-CZTAHCJSSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-7-8-10(9-13-5)11(14)15-12(2,3)4/h6-7,9,13H,8H2,1-5H3/b7-6?,10-9-.
What are the key properties of tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate?
tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate has a molecular weight of 211.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate is sourced from PubChem (CID 175330183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).