tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate

C15H28O3 — CID 134916564

IUPACtert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate
SMILESCC[C@H](C(=O)C(C)(C)C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O3/c1-9-11(12(16)14(3,4)5)10(2)13(17)18-15(6,7)8/h10-11H,9H2,1-8H3/t10?,11-/m0/s1
InChIKeyNVGJZEBBKTUGFK-DTIOYNMSSA-N
MW256.39 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate

tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate (PubChem CID 134916564) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate
PubChem CID134916564
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Nametert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate
SMILESCC[C@H](C(=O)C(C)(C)C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O3/c1-9-11(12(16)14(3,4)5)10(2)13(17)18-15(6,7)8/h10-11H,9H2,1-8H3/t10?,11-/m0/s1
InChIKeyNVGJZEBBKTUGFK-DTIOYNMSSA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate?
The IUPAC name of tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate (CID 134916564) is tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate.
What is the SMILES notation for tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate?
The canonical SMILES for tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate is CC[C@H](C(=O)C(C)(C)C)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate?
The InChIKey is NVGJZEBBKTUGFK-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H28O3/c1-9-11(12(16)14(3,4)5)10(2)13(17)18-15(6,7)8/h10-11H,9H2,1-8H3/t10?,11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate?
tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate has a molecular weight of 256.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate is sourced from PubChem (CID 134916564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).