butyl 2-(3,3-dimethylbutylideneamino)acetate

C12H23NO2 — CID 87139565

IUPACbutyl 2-(3,3-dimethylbutylideneamino)acetate
SMILESCCCCOC(=O)C/N=C/CC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-9-15-11(14)10-13-8-7-12(2,3)4/h8H,5-7,9-10H2,1-4H3/b13-8+
InChIKeyBJVLFNOIYUHDNF-MDWZMJQESA-N
MW213.32 g/mol
LogP2.84
Rot. Bonds6

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

butyl 2-(3,3-dimethylbutylideneamino)acetate (PubChem CID 87139565) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is butyl 2-(3,3-dimethylbutylideneamino)acetate.

Molecular Properties

Compound Namebutyl 2-(3,3-dimethylbutylideneamino)acetate
PubChem CID87139565
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namebutyl 2-(3,3-dimethylbutylideneamino)acetate
SMILESCCCCOC(=O)C/N=C/CC(C)(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-9-15-11(14)10-13-8-7-12(2,3)4/h8H,5-7,9-10H2,1-4H3/b13-8+
InChIKeyBJVLFNOIYUHDNF-MDWZMJQESA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,3-dimethylbutylideneamino)acetate?
The IUPAC name of butyl 2-(3,3-dimethylbutylideneamino)acetate (CID 87139565) is butyl 2-(3,3-dimethylbutylideneamino)acetate.
What is the SMILES notation for butyl 2-(3,3-dimethylbutylideneamino)acetate?
The canonical SMILES for butyl 2-(3,3-dimethylbutylideneamino)acetate is CCCCOC(=O)C/N=C/CC(C)(C)C.
What is the InChIKey of butyl 2-(3,3-dimethylbutylideneamino)acetate?
The InChIKey is BJVLFNOIYUHDNF-MDWZMJQESA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-6-9-15-11(14)10-13-8-7-12(2,3)4/h8H,5-7,9-10H2,1-4H3/b13-8+.
What are the key properties of butyl 2-(3,3-dimethylbutylideneamino)acetate?
butyl 2-(3,3-dimethylbutylideneamino)acetate has a molecular weight of 213.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,3-dimethylbutylideneamino)acetate is sourced from PubChem (CID 87139565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).