tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate

C16H32O2 — CID 123557963

IUPACtert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
SMILESCCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32O2/c1-10-12(2)16(9,11-14(3,4)5)13(17)18-15(6,7)8/h12H,10-11H2,1-9H3
InChIKeyQAEJIALIHMJQSR-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.82
Rot. Bonds4

About tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate

tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate (PubChem CID 123557963) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
PubChem CID123557963
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Nametert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
SMILESCCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H32O2/c1-10-12(2)16(9,11-14(3,4)5)13(17)18-15(6,7)8/h12H,10-11H2,1-9H3
InChIKeyQAEJIALIHMJQSR-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123182543
tert-butyl 2-ethyl-4,4-dimethyl-2-propan-2-ylpentanoate
CID 123297352
2,3,3-trimethylbutan-2-yl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123494424
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123862348
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
4-O-tert-butyl 1-O-methyl (2S,3S)-2-[(2S)-butan-2-yl]-3-hydroxy-2-methylbutanedioate
CID 72696189
1-propan-2-yloxyethyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123702828
2,2-di(butan-2-yl)-3-(2,2-dimethylpropyl)-3-methoxycarbonyl-5,5-dimethylhexanoic acid
CID 174993789
tert-butyl 2,2-difluoro-3-hydroxypentanoate
CID 58239498
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123364533
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The IUPAC name of tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate (CID 123557963) is tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate.
What is the SMILES notation for tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The canonical SMILES for tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate is CCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
The InChIKey is QAEJIALIHMJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-10-12(2)16(9,11-14(3,4)5)13(17)18-15(6,7)8/h12H,10-11H2,1-9H3.
What are the key properties of tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate?
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate has a molecular weight of 256.43 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 123557963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).