3,3-dimethylbutyl 3-iminobutanoate

C10H19NO2 — CID 54201171

IUPAC3,3-dimethylbutyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-8(11)7-9(12)13-6-5-10(2,3)4/h11H,5-7H2,1-4H3/b11-8+
InChIKeyPPIUBOHERZOBDL-DHZHZOJOSA-N
MW185.27 g/mol
LogP2.40
Rot. Bonds4

About 3,3-dimethylbutyl 3-iminobutanoate

3,3-dimethylbutyl 3-iminobutanoate (PubChem CID 54201171) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-iminobutanoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-iminobutanoate
PubChem CID54201171
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name3,3-dimethylbutyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCC(C)(C)C
InChIInChI=1S/C10H19NO2/c1-8(11)7-9(12)13-6-5-10(2,3)4/h11H,5-7H2,1-4H3/b11-8+
InChIKeyPPIUBOHERZOBDL-DHZHZOJOSA-N
XLogP2.40
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-iminobutanoate
CID 319843
[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate
CID 164677609
Butanoic acid, 2-ethyl-3-imino-, ethyl ester
CID 12399155
Ethyl 3-imino-2-methylbutanoate
CID 13416748
Butyl 3-iminobutanoate
CID 21426778
n-Propyl 3-iminobutyrate
CID 21426792
3-Methoxypropyl 3-iminobutanoate
CID 53691188
Tert-butyl 2-imino-3,3-dimethylbutanoate
CID 53906536
2,2-Dimethylpropyl 3-iminobutanoate
CID 53933428
2-Propoxyethyl 3-iminobutanoate
CID 54048667
2-Methylpropyl 3-iminobutanoate
CID 54085869
3-Propoxypropyl 3-iminobutanoate
CID 54088758

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-iminobutanoate?
The IUPAC name of 3,3-dimethylbutyl 3-iminobutanoate (CID 54201171) is 3,3-dimethylbutyl 3-iminobutanoate.
What is the SMILES notation for 3,3-dimethylbutyl 3-iminobutanoate?
The canonical SMILES for 3,3-dimethylbutyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 3-iminobutanoate?
The InChIKey is PPIUBOHERZOBDL-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H19NO2/c1-8(11)7-9(12)13-6-5-10(2,3)4/h11H,5-7H2,1-4H3/b11-8+.
What are the key properties of 3,3-dimethylbutyl 3-iminobutanoate?
3,3-dimethylbutyl 3-iminobutanoate has a molecular weight of 185.27 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 3,3-dimethylbutyl 3-iminobutanoate is sourced from PubChem (CID 54201171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).