butan-2-yl 6-amino-4,4-dimethylhexanoate

C12H25NO2 — CID 65285275

IUPACbutan-2-yl 6-amino-4,4-dimethylhexanoate
SMILESCCC(C)OC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H25NO2/c1-5-10(2)15-11(14)6-7-12(3,4)8-9-13/h10H,5-9,13H2,1-4H3
InChIKeyZVOCBFGRTCOQHU-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.48
Rot. Bonds7

About butan-2-yl 6-amino-4,4-dimethylhexanoate

butan-2-yl 6-amino-4,4-dimethylhexanoate (PubChem CID 65285275) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is butan-2-yl 6-amino-4,4-dimethylhexanoate.

Molecular Properties

Compound Namebutan-2-yl 6-amino-4,4-dimethylhexanoate
PubChem CID65285275
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namebutan-2-yl 6-amino-4,4-dimethylhexanoate
SMILESCCC(C)OC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H25NO2/c1-5-10(2)15-11(14)6-7-12(3,4)8-9-13/h10H,5-9,13H2,1-4H3
InChIKeyZVOCBFGRTCOQHU-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 6-amino-4,4-dimethylhexanoate?
The IUPAC name of butan-2-yl 6-amino-4,4-dimethylhexanoate (CID 65285275) is butan-2-yl 6-amino-4,4-dimethylhexanoate.
What is the SMILES notation for butan-2-yl 6-amino-4,4-dimethylhexanoate?
The canonical SMILES for butan-2-yl 6-amino-4,4-dimethylhexanoate is CCC(C)OC(=O)CCC(C)(C)CCN.
What is the InChIKey of butan-2-yl 6-amino-4,4-dimethylhexanoate?
The InChIKey is ZVOCBFGRTCOQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-5-10(2)15-11(14)6-7-12(3,4)8-9-13/h10H,5-9,13H2,1-4H3.
What are the key properties of butan-2-yl 6-amino-4,4-dimethylhexanoate?
butan-2-yl 6-amino-4,4-dimethylhexanoate has a molecular weight of 215.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 6-amino-4,4-dimethylhexanoate is sourced from PubChem (CID 65285275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).