1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane

C18H36 — CID 140714074

IUPAC1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane
SMILESCC1CC(C(C)(C)C)C(C(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C18H36/c1-12(2)16-14(17(4,5)6)10-13(3)11-15(16)18(7,8)9/h12-16H,10-11H2,1-9H3
InChIKeyXXHXEDFKCVDDTL-UHFFFAOYSA-N
MW252.49 g/mol
LogP6.01
Rot. Bonds1

About 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane

1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane (PubChem CID 140714074) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane
PubChem CID140714074
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Name1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane
SMILESCC1CC(C(C)(C)C)C(C(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C18H36/c1-12(2)16-14(17(4,5)6)10-13(3)11-15(16)18(7,8)9/h12-16H,10-11H2,1-9H3
InChIKeyXXHXEDFKCVDDTL-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
trans-(1R,2S)-1-tert-butyl-2-propan-2-ylcyclopropane
CID 167553604
trans-(1S,2R)-1-tert-butyl-2-propan-2-ylcyclopropane
CID 59026893
1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione
CID 144775424
1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane
CID 71251298
1-tert-butyl-2,5-dimethyl-4-propan-2-ylcyclohexane
CID 177164103
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
2-tert-butyl-6-ethyl-4-methylcyclohexan-1-ol
CID 123429982
1-tert-butyl-2,3-dimethyl-4-propan-2-ylcyclobutane
CID 123279609
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
1-tert-butyl-2-[3-[(3-methylcyclobutyl)methyl]cyclobutyl]cyclopentane;propan-2-ylcyclobutane
CID 143978514

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane?
The IUPAC name of 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane (CID 140714074) is 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane.
What is the SMILES notation for 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane?
The canonical SMILES for 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane is CC1CC(C(C)(C)C)C(C(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane?
The InChIKey is XXHXEDFKCVDDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36/c1-12(2)16-14(17(4,5)6)10-13(3)11-15(16)18(7,8)9/h12-16H,10-11H2,1-9H3.
What are the key properties of 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane?
1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane has a molecular weight of 252.49 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane is sourced from PubChem (CID 140714074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).