[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate

C12H24O2 — CID 156672782

IUPAC[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
SMILESCCC[C@H](C)OC(=O)C(C)(C)C(C)C
InChIInChI=1S/C12H24O2/c1-7-8-10(4)14-11(13)12(5,6)9(2)3/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyMCZCFJZFTNANLE-JTQLQIEISA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds5

About [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate

[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate (PubChem CID 156672782) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate.

Molecular Properties

Compound Name[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
PubChem CID156672782
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
SMILESCCC[C@H](C)OC(=O)C(C)(C)C(C)C
InChIInChI=1S/C12H24O2/c1-7-8-10(4)14-11(13)12(5,6)9(2)3/h9-10H,7-8H2,1-6H3/t10-/m0/s1
InChIKeyMCZCFJZFTNANLE-JTQLQIEISA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
azane;pentan-2-yl acetate
CID 174372937
1-O-heptyl 3-O-pentan-2-yl 2,2-dimethylpropanedioate
CID 91699105
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
hexan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91710304
1-(diethylcarbamoyloxy)ethyl 2,2,3-trimethylbutanoate
CID 87848088
pentan-2-yl N-methylcarbamate
CID 87800864
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
hexan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123624932
decan-2-yl 2,2,3,3,3-pentafluoropropanoate
CID 91691443
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424

Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate?
The IUPAC name of [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate (CID 156672782) is [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate.
What is the SMILES notation for [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate?
The canonical SMILES for [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate is CCC[C@H](C)OC(=O)C(C)(C)C(C)C.
What is the InChIKey of [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate?
The InChIKey is MCZCFJZFTNANLE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24O2/c1-7-8-10(4)14-11(13)12(5,6)9(2)3/h9-10H,7-8H2,1-6H3/t10-/m0/s1.
What are the key properties of [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate?
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate is sourced from PubChem (CID 156672782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).