[(1R,3R)-3-tert-butylcyclohexyl] benzoate

C17H24O2 — CID 90714659

IUPAC[(1R,3R)-3-tert-butylcyclohexyl] benzoate
SMILESCC(C)(C)[C@@H]1CCC[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H24O2/c1-17(2,3)14-10-7-11-15(12-14)19-16(18)13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyHQWNCOIHELVLSS-HUUCEWRRSA-N
MW260.38 g/mol
LogP4.45
Rot. Bonds2

About [(1R,3R)-3-tert-butylcyclohexyl] benzoate

[(1R,3R)-3-tert-butylcyclohexyl] benzoate (PubChem CID 90714659) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(1R,3R)-3-tert-butylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3R)-3-tert-butylcyclohexyl] benzoate
PubChem CID90714659
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(1R,3R)-3-tert-butylcyclohexyl] benzoate
SMILESCC(C)(C)[C@@H]1CCC[C@@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H24O2/c1-17(2,3)14-10-7-11-15(12-14)19-16(18)13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyHQWNCOIHELVLSS-HUUCEWRRSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,5S)-5-tert-butyl-2-oxocyclohexyl] benzoate
CID 11500059
[(1R,3R)-3-tert-butylcyclohexyl] acetate
CID 22861757
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(4-methoxycyclohexyl) benzoate
CID 101493670
cyclobutyl 3-methylbenzoate
CID 530470
(9-tert-butyl-4-oxospiro[4.5]decan-3-yl) benzoate
CID 102504833
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
(4-oxocycloheptyl) benzoate
CID 24971560
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate
CID 70530172

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-tert-butylcyclohexyl] benzoate?
The IUPAC name of [(1R,3R)-3-tert-butylcyclohexyl] benzoate (CID 90714659) is [(1R,3R)-3-tert-butylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,3R)-3-tert-butylcyclohexyl] benzoate?
The canonical SMILES for [(1R,3R)-3-tert-butylcyclohexyl] benzoate is CC(C)(C)[C@@H]1CCC[C@@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,3R)-3-tert-butylcyclohexyl] benzoate?
The InChIKey is HQWNCOIHELVLSS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24O2/c1-17(2,3)14-10-7-11-15(12-14)19-16(18)13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(1R,3R)-3-tert-butylcyclohexyl] benzoate?
[(1R,3R)-3-tert-butylcyclohexyl] benzoate has a molecular weight of 260.38 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-tert-butylcyclohexyl] benzoate is sourced from PubChem (CID 90714659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).