ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate

C12H21NO2 — CID 123454744

IUPACethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate
SMILESC=C(C/N=C(\C)CC(=O)OCC)C(C)C
InChIInChI=1S/C12H21NO2/c1-6-15-12(14)7-11(5)13-8-10(4)9(2)3/h9H,4,6-8H2,1-3,5H3/b13-11+
InChIKeyPDBGAGDAOUPVLF-ACCUITESSA-N
MW211.30 g/mol
LogP2.61
Rot. Bonds6

About ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate

ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate (PubChem CID 123454744) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate
PubChem CID123454744
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate
SMILESC=C(C/N=C(\C)CC(=O)OCC)C(C)C
InChIInChI=1S/C12H21NO2/c1-6-15-12(14)7-11(5)13-8-10(4)9(2)3/h9H,4,6-8H2,1-3,5H3/b13-11+
InChIKeyPDBGAGDAOUPVLF-ACCUITESSA-N
XLogP2.61
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
3-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propyl-dimethylazanium
CID 7058665
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
ethyl 3,4-dimethylpent-4-enoate
CID 14786682
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
11-[(4-ethoxy-4-oxobutan-2-ylidene)amino]undecanoic acid
CID 56609518
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
ethyl 3-(ethoxycarbonylhydrazinylidene)butanoate
CID 566543
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;3-methylpentane
CID 174912983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate?
The IUPAC name of ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate (CID 123454744) is ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate.
What is the SMILES notation for ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate?
The canonical SMILES for ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate is C=C(C/N=C(\C)CC(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate?
The InChIKey is PDBGAGDAOUPVLF-ACCUITESSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-15-12(14)7-11(5)13-8-10(4)9(2)3/h9H,4,6-8H2,1-3,5H3/b13-11+.
What are the key properties of ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate?
ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate has a molecular weight of 211.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-2-methylidenebutyl)iminobutanoate is sourced from PubChem (CID 123454744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).