methyl 2-(3,3-dimethylbutylideneamino)acetate

C9H17NO2 — CID 58046949

IUPACmethyl 2-(3,3-dimethylbutylideneamino)acetate
SMILESCOC(=O)C/N=C/CC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-9(2,3)5-6-10-7-8(11)12-4/h6H,5,7H2,1-4H3/b10-6+
InChIKeyVFYYXDMHBZSKTB-UXBLZVDNSA-N
MW171.24 g/mol
LogP1.67
Rot. Bonds3

About methyl 2-(3,3-dimethylbutylideneamino)acetate

methyl 2-(3,3-dimethylbutylideneamino)acetate (PubChem CID 58046949) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylbutylideneamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylbutylideneamino)acetate
PubChem CID58046949
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 2-(3,3-dimethylbutylideneamino)acetate
SMILESCOC(=O)C/N=C/CC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-9(2,3)5-6-10-7-8(11)12-4/h6H,5,7H2,1-4H3/b10-6+
InChIKeyVFYYXDMHBZSKTB-UXBLZVDNSA-N
XLogP1.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylbutylideneamino)acetate?
The IUPAC name of methyl 2-(3,3-dimethylbutylideneamino)acetate (CID 58046949) is methyl 2-(3,3-dimethylbutylideneamino)acetate.
What is the SMILES notation for methyl 2-(3,3-dimethylbutylideneamino)acetate?
The canonical SMILES for methyl 2-(3,3-dimethylbutylideneamino)acetate is COC(=O)C/N=C/CC(C)(C)C.
What is the InChIKey of methyl 2-(3,3-dimethylbutylideneamino)acetate?
The InChIKey is VFYYXDMHBZSKTB-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)5-6-10-7-8(11)12-4/h6H,5,7H2,1-4H3/b10-6+.
What are the key properties of methyl 2-(3,3-dimethylbutylideneamino)acetate?
methyl 2-(3,3-dimethylbutylideneamino)acetate has a molecular weight of 171.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylbutylideneamino)acetate is sourced from PubChem (CID 58046949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).