2,2-dimethylpropyl 6-(tert-butylamino)hexanoate

C15H31NO2 — CID 90364505

IUPAC2,2-dimethylpropyl 6-(tert-butylamino)hexanoate
SMILESCC(C)(C)COC(=O)CCCCCNC(C)(C)C
InChIInChI=1S/C15H31NO2/c1-14(2,3)12-18-13(17)10-8-7-9-11-16-15(4,5)6/h16H,7-12H2,1-6H3
InChIKeyKHAYOXFBUCPBOW-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.52
Rot. Bonds7

About 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate

2,2-dimethylpropyl 6-(tert-butylamino)hexanoate (PubChem CID 90364505) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 6-(tert-butylamino)hexanoate
PubChem CID90364505
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name2,2-dimethylpropyl 6-(tert-butylamino)hexanoate
SMILESCC(C)(C)COC(=O)CCCCCNC(C)(C)C
InChIInChI=1S/C15H31NO2/c1-14(2,3)12-18-13(17)10-8-7-9-11-16-15(4,5)6/h16H,7-12H2,1-6H3
InChIKeyKHAYOXFBUCPBOW-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl tetradecanoate
CID 14402139
6-(2,2-dimethylpropoxy)-6-oxohexanoic acid;ethene
CID 175955666
10-O-(2,2-dimethylpropyl) 1-O-heptyl decanedioate
CID 91728782
14-(tert-butylamino)-2,2-dimethyltetradecan-3-one
CID 58895700
8-(tert-butylamino)-2,2-dimethyloctan-3-one
CID 58895617
5-(tert-butylamino)pentyl carbamate;hydrochloride
CID 117067988
butyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716734
octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
CID 141349947

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate?
The IUPAC name of 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate (CID 90364505) is 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate.
What is the SMILES notation for 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate?
The canonical SMILES for 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate is CC(C)(C)COC(=O)CCCCCNC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate?
The InChIKey is KHAYOXFBUCPBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-14(2,3)12-18-13(17)10-8-7-9-11-16-15(4,5)6/h16H,7-12H2,1-6H3.
What are the key properties of 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate?
2,2-dimethylpropyl 6-(tert-butylamino)hexanoate has a molecular weight of 257.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 6-(tert-butylamino)hexanoate is sourced from PubChem (CID 90364505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).