1,3-ditert-butyl-2-methyl-5-propylcyclohexane

C18H36 — CID 158500744

IUPAC1,3-ditert-butyl-2-methyl-5-propylcyclohexane
SMILESCCCC1CC(C(C)(C)C)C(C)C(C(C)(C)C)C1
InChIInChI=1S/C18H36/c1-9-10-14-11-15(17(3,4)5)13(2)16(12-14)18(6,7)8/h13-16H,9-12H2,1-8H3
InChIKeyHJVYRIHEMAYBGH-UHFFFAOYSA-N
MW252.49 g/mol
LogP6.16
Rot. Bonds2

About 1,3-ditert-butyl-2-methyl-5-propylcyclohexane

1,3-ditert-butyl-2-methyl-5-propylcyclohexane (PubChem CID 158500744) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-methyl-5-propylcyclohexane.

Molecular Properties

Compound Name1,3-ditert-butyl-2-methyl-5-propylcyclohexane
PubChem CID158500744
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Name1,3-ditert-butyl-2-methyl-5-propylcyclohexane
SMILESCCCC1CC(C(C)(C)C)C(C)C(C(C)(C)C)C1
InChIInChI=1S/C18H36/c1-9-10-14-11-15(17(3,4)5)13(2)16(12-14)18(6,7)8/h13-16H,9-12H2,1-8H3
InChIKeyHJVYRIHEMAYBGH-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-ditert-butyl-2-methyl-5-(4-propylcyclohexyl)cyclohexane
CID 158003690
5-[4-(3,5-ditert-butyl-4-methylcyclohexyl)butyl]-1,1,3,3-tetramethylcyclohexane
CID 58552549
1,3-dimethyl-5-propylcyclohexane
CID 13144142
1,3-ditert-butyl-2,5-dimethylcyclohexane;ethane;methanethione
CID 144775424
1,3-dimethyl-5-propylcyclohexane;ethane
CID 142054568
2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
CID 140706127
1,3,6-trimethyl-9-propylcycloundecane
CID 123524783
1-butyl-3,5-dipropylcyclohexane
CID 145132341
2,6-dimethyl-4-propylcyclohexan-1-amine
CID 138691500
1-(3,3-dimethylpentan-2-yl)-3-propylcyclobutane
CID 123502535
ethane;propane;propylcyclopropane
CID 145406182
1-propyl-3,5-bis(3,3,3-trifluoropropyl)cyclohexane
CID 163290396

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-methyl-5-propylcyclohexane?
The IUPAC name of 1,3-ditert-butyl-2-methyl-5-propylcyclohexane (CID 158500744) is 1,3-ditert-butyl-2-methyl-5-propylcyclohexane.
What is the SMILES notation for 1,3-ditert-butyl-2-methyl-5-propylcyclohexane?
The canonical SMILES for 1,3-ditert-butyl-2-methyl-5-propylcyclohexane is CCCC1CC(C(C)(C)C)C(C)C(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-2-methyl-5-propylcyclohexane?
The InChIKey is HJVYRIHEMAYBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36/c1-9-10-14-11-15(17(3,4)5)13(2)16(12-14)18(6,7)8/h13-16H,9-12H2,1-8H3.
What are the key properties of 1,3-ditert-butyl-2-methyl-5-propylcyclohexane?
1,3-ditert-butyl-2-methyl-5-propylcyclohexane has a molecular weight of 252.49 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-methyl-5-propylcyclohexane is sourced from PubChem (CID 158500744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).