4-(dimethylamino)butyl 2,2-dimethylbutanoate

C12H25NO2 — CID 58545338

IUPAC4-(dimethylamino)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCN(C)C
InChIInChI=1S/C12H25NO2/c1-6-12(2,3)11(14)15-10-8-7-9-13(4)5/h6-10H2,1-5H3
InChIKeyZPUDSZFBQKPESL-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.31
Rot. Bonds7

About 4-(dimethylamino)butyl 2,2-dimethylbutanoate

4-(dimethylamino)butyl 2,2-dimethylbutanoate (PubChem CID 58545338) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(dimethylamino)butyl 2,2-dimethylbutanoate
PubChem CID58545338
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name4-(dimethylamino)butyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCN(C)C
InChIInChI=1S/C12H25NO2/c1-6-12(2,3)11(14)15-10-8-7-9-13(4)5/h6-10H2,1-5H3
InChIKeyZPUDSZFBQKPESL-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
pentyl 2,2-dimethylbutanoate
CID 59940538
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442
2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
CID 90710467
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;3-trimethoxysilylpropyl 2,2-dimethylbutanoate
CID 159089434
3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
CID 163919328
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-N,N-dimethylethanamine oxide
CID 91448235
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 2,2-dimethylbutanoate?
The IUPAC name of 4-(dimethylamino)butyl 2,2-dimethylbutanoate (CID 58545338) is 4-(dimethylamino)butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(dimethylamino)butyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-(dimethylamino)butyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCN(C)C.
What is the InChIKey of 4-(dimethylamino)butyl 2,2-dimethylbutanoate?
The InChIKey is ZPUDSZFBQKPESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-6-12(2,3)11(14)15-10-8-7-9-13(4)5/h6-10H2,1-5H3.
What are the key properties of 4-(dimethylamino)butyl 2,2-dimethylbutanoate?
4-(dimethylamino)butyl 2,2-dimethylbutanoate has a molecular weight of 215.34 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58545338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).