4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one

C17H30O2 — CID 79417241

IUPAC4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC2(O)CCCCC2)C1
InChIInChI=1S/C17H30O2/c1-16(2,3)14-7-8-15(18)13(11-14)12-17(19)9-5-4-6-10-17/h13-14,19H,4-12H2,1-3H3
InChIKeyRJEMFUWGXAQTBT-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.10
Rot. Bonds2

About 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one (PubChem CID 79417241) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one
PubChem CID79417241
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC2(O)CCCCC2)C1
InChIInChI=1S/C17H30O2/c1-16(2,3)14-7-8-15(18)13(11-14)12-17(19)9-5-4-6-10-17/h13-14,19H,4-12H2,1-3H3
InChIKeyRJEMFUWGXAQTBT-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one
CID 79429302
2-[(1-hydroxycyclopentyl)methyl]-4-phenylcyclohexan-1-one
CID 79417154
cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
CID 1249355
4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
CID 63399146
4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
CID 66047404
2-but-3-enyl-4-tert-butylcyclohexan-1-one
CID 13032700
4-tert-butyl-2-[[ethyl(methyl)amino]methyl]cyclohexan-1-one
CID 62612694
4-tert-butyl-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclohexan-1-one
CID 79379920
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
CID 144805650
4-tert-butyl-2-[[cyclopentyl(ethyl)amino]methyl]cyclohexan-1-one
CID 62613194
4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 107395079

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one (CID 79417241) is 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CC2(O)CCCCC2)C1.
What is the InChIKey of 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one?
The InChIKey is RJEMFUWGXAQTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-16(2,3)14-7-8-15(18)13(11-14)12-17(19)9-5-4-6-10-17/h13-14,19H,4-12H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one has a molecular weight of 266.42 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 79417241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).