[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate

C13H27NO2 — CID 58545326

IUPAC[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)CCN(C)C
InChIInChI=1S/C13H27NO2/c1-7-13(3,4)12(15)16-10-11(2)8-9-14(5)6/h11H,7-10H2,1-6H3
InChIKeyZBTPDMOUZQUWIB-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.55
Rot. Bonds7

About [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate

[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate (PubChem CID 58545326) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate
PubChem CID58545326
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)CCN(C)C
InChIInChI=1S/C13H27NO2/c1-7-13(3,4)12(15)16-10-11(2)8-9-14(5)6/h11H,7-10H2,1-6H3
InChIKeyZBTPDMOUZQUWIB-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate (CID 58545326) is [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)CCN(C)C.
What is the InChIKey of [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate?
The InChIKey is ZBTPDMOUZQUWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-7-13(3,4)12(15)16-10-11(2)8-9-14(5)6/h11H,7-10H2,1-6H3.
What are the key properties of [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate?
[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate has a molecular weight of 229.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58545326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).