[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate

C17H22O3 — CID 11500059

IUPAC[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
SMILESCC(C)(C)[C@H]1CCC(=O)[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H22O3/c1-17(2,3)13-9-10-14(18)15(11-13)20-16(19)12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyAEMTZQAPLCLUQH-ZFWWWQNUSA-N
MW274.36 g/mol
LogP3.63
Rot. Bonds2

About [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate

[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate (PubChem CID 11500059) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
PubChem CID11500059
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
SMILESCC(C)(C)[C@H]1CCC(=O)[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H22O3/c1-17(2,3)13-9-10-14(18)15(11-13)20-16(19)12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3/t13-,15-/m0/s1
InChIKeyAEMTZQAPLCLUQH-ZFWWWQNUSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,5R)-2-oxo-5-phenylcyclohexyl] benzoate
CID 57341028
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
(2-oxocycloheptyl) benzoate
CID 12723134
(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate
CID 102504833
[(1S,5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] benzoate
CID 137392181
[(1R)-4-methyl-2-oxocyclohex-3-en-1-yl] benzoate
CID 11746436
[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
(3-methoxy-4-methyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10264576
methyl (2S,4S)-4-benzoyloxy-5-oxopyrrolidine-2-carboxylate
CID 10611558
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
[5-benzoyloxy-3,6-di(propan-2-yl)-4-tricyclo[6.2.1.02,7]undecanyl] benzoate
CID 170674095
(4-benzoyloxy-5-phenyl-3-tricyclo[5.2.1.02,6]decanyl) benzoate
CID 170674052

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate?
The IUPAC name of [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate (CID 11500059) is [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate.
What is the SMILES notation for [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate?
The canonical SMILES for [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate is CC(C)(C)[C@H]1CCC(=O)[C@@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate?
The InChIKey is AEMTZQAPLCLUQH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H22O3/c1-17(2,3)13-9-10-14(18)15(11-13)20-16(19)12-7-5-4-6-8-12/h4-8,13,15H,9-11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate?
[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate has a molecular weight of 274.36 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate is sourced from PubChem (CID 11500059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).