tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate

C15H26O3 — CID 135208326

IUPACtert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C(=O)C(C)(C)CC1(C)C
InChIInChI=1S/C15H26O3/c1-13(2,3)18-11(16)8-10-12(17)15(6,7)9-14(10,4)5/h10H,8-9H2,1-7H3/t10-/m0/s1
InChIKeyBKKAJBWCGDSPRL-JTQLQIEISA-N
MW254.37 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate

tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate (PubChem CID 135208326) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate
PubChem CID135208326
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1C(=O)C(C)(C)CC1(C)C
InChIInChI=1S/C15H26O3/c1-13(2,3)18-11(16)8-10-12(17)15(6,7)9-14(10,4)5/h10H,8-9H2,1-7H3/t10-/m0/s1
InChIKeyBKKAJBWCGDSPRL-JTQLQIEISA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate (CID 135208326) is tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate is CC(C)(C)OC(=O)C[C@H]1C(=O)C(C)(C)CC1(C)C.
What is the InChIKey of tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate?
The InChIKey is BKKAJBWCGDSPRL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,3)18-11(16)8-10-12(17)15(6,7)9-14(10,4)5/h10H,8-9H2,1-7H3/t10-/m0/s1.
What are the key properties of tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate?
tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate has a molecular weight of 254.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate is sourced from PubChem (CID 135208326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).