4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one

C16H28O — CID 63399146

IUPAC4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC2CCCC2)C1
InChIInChI=1S/C16H28O/c1-16(2,3)14-8-9-15(17)13(11-14)10-12-6-4-5-7-12/h12-14H,4-11H2,1-3H3
InChIKeyAFURCWAOJIGXEJ-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.60
Rot. Bonds2

About 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one

4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one (PubChem CID 63399146) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
PubChem CID63399146
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(CC2CCCC2)C1
InChIInChI=1S/C16H28O/c1-16(2,3)14-8-9-15(17)13(11-14)10-12-6-4-5-7-12/h12-14H,4-11H2,1-3H3
InChIKeyAFURCWAOJIGXEJ-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one (CID 63399146) is 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(CC2CCCC2)C1.
What is the InChIKey of 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one?
The InChIKey is AFURCWAOJIGXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-16(2,3)14-8-9-15(17)13(11-14)10-12-6-4-5-7-12/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one?
4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one has a molecular weight of 236.40 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one is sourced from PubChem (CID 63399146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).