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

C14H26O3 — CID 134916373

IUPACtert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate
SMILESCC(C(=O)OC(C)(C)C)[C@H](C)C(=O)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-9(11(15)13(3,4)5)10(2)12(16)17-14(6,7)8/h9-10H,1-8H3/t9-,10?/m0/s1
InChIKeyZIXFYQVSJLDZGP-RGURZIINSA-N
MW242.36 g/mol
LogP3.22
Rot. Bonds3

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

tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate (PubChem CID 134916373) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate
PubChem CID134916373
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nametert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate
SMILESCC(C(=O)OC(C)(C)C)[C@H](C)C(=O)C(C)(C)C
InChIInChI=1S/C14H26O3/c1-9(11(15)13(3,4)5)10(2)12(16)17-14(6,7)8/h9-10H,1-8H3/t9-,10?/m0/s1
InChIKeyZIXFYQVSJLDZGP-RGURZIINSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate?
The IUPAC name of tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate (CID 134916373) is tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate.
What is the SMILES notation for tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate?
The canonical SMILES for tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate is CC(C(=O)OC(C)(C)C)[C@H](C)C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate?
The InChIKey is ZIXFYQVSJLDZGP-RGURZIINSA-N. The full InChI is InChI=1S/C14H26O3/c1-9(11(15)13(3,4)5)10(2)12(16)17-14(6,7)8/h9-10H,1-8H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate?
tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate has a molecular weight of 242.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate is sourced from PubChem (CID 134916373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).