1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane

C21H40 — CID 59934768

IUPAC1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane
SMILESCC(C)(C)C1CCC(CC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H40/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6/h16-19H,7-15H2,1-6H3
InChIKeyNKPNEOFNPNULAI-UHFFFAOYSA-N
MW292.55 g/mol
LogP7.08
Rot. Bonds2

About 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane

1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane (PubChem CID 59934768) has the molecular formula C21H40 and a molecular weight of 292.55 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane
PubChem CID59934768
Molecular FormulaC21H40
Molecular Weight292.55 g/mol
Exact Mass292.31
IUPAC Name1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane
SMILESCC(C)(C)C1CCC(CC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C21H40/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6/h16-19H,7-15H2,1-6H3
InChIKeyNKPNEOFNPNULAI-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.55
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-tert-butylcyclohexyl)methyl]azetidine
CID 104574692
(4-tert-butylcyclohexyl)methanamine;hydrochloride
CID 12568254
1-(2-bromoethyl)-4-tert-butylcyclohexane
CID 22929646
1-tert-butyl-4-(2-methylbutan-2-yl)cyclohexane
CID 57162506
tert-butylcyclobutane;tert-butylcyclopropane;2,2-dimethylpropylcyclopropane
CID 160715730
5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 163900040
1-tert-butyl-3-[(3-tert-butylcyclobutyl)methyl]cyclobutane
CID 59391818
(4-tert-butylcycloheptyl)methanamine
CID 65089670
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
1,4-ditert-butylcycloheptane
CID 58579546
2-(4-tert-butylcyclohexyl)acetic acid
CID 4150736
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane?
The IUPAC name of 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane (CID 59934768) is 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane is CC(C)(C)C1CCC(CC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane?
The InChIKey is NKPNEOFNPNULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40/c1-20(2,3)18-11-7-16(8-12-18)15-17-9-13-19(14-10-17)21(4,5)6/h16-19H,7-15H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane?
1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane has a molecular weight of 292.55 g/mol, XLogP of 7.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-tert-butylcyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 59934768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).