1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene

C64H110 — CID 162280252

IUPAC1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene
SMILESCC(C)(C)C1CCC(C(C)(C)C)C1.CC(C)(C)C1CCCC1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)c1ccc(C(C)C)cc1.CC(C)c1cccc(C(C)C)c1
InChIInChI=1S/C14H22.2C13H26.2C12H18/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4/h7-10H,1-6H3;2*10-11H,7-9H2,1-6H3;2*5-10H,1-4H3
InChIKeyDZEZYXULUKHFGW-UHFFFAOYSA-N
MW879.58 g/mol
LogP21.14
Rot. Bonds4

About 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene

1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene (PubChem CID 162280252) has the molecular formula C64H110 and a molecular weight of 879.58 g/mol. Its IUPAC name is 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene.

Molecular Properties

Compound Name1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene
PubChem CID162280252
Molecular FormulaC64H110
Molecular Weight879.58 g/mol
Exact Mass878.86
IUPAC Name1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene
SMILESCC(C)(C)C1CCC(C(C)(C)C)C1.CC(C)(C)C1CCCC1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)c1ccc(C(C)C)cc1.CC(C)c1cccc(C(C)C)c1
InChIInChI=1S/C14H22.2C13H26.2C12H18/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4/h7-10H,1-6H3;2*10-11H,7-9H2,1-6H3;2*5-10H,1-4H3
InChIKeyDZEZYXULUKHFGW-UHFFFAOYSA-N
XLogP21.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.58
LogP ≤ 521.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene with MolForge

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Related Compounds

1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene
CID 162280253
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
4-tert-butyl-2-(3-propan-2-ylphenoxy)cyclohexan-1-amine
CID 43097367
1-tert-butyl-6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 140575897
1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopropane
CID 158171607
1-tert-butyl-2-(4-propan-2-ylphenyl)benzene
CID 58258601
1,2-di(propan-2-yl)benzene;1,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)cyclopentane;1,3-di(propan-2-yl)cyclopentane;methane
CID 162269177
(R)-cyclobutyl-(3-propan-2-ylphenyl)methanamine;hydrochloride
CID 171211996
2-tert-butyl-1-chloro-4-propan-2-ylbenzene
CID 59135167
2-tert-butyl-5-propan-2-yl-2,3-dihydro-1H-indene
CID 140575899
1-propan-2-yl-3-(3-propan-2-ylcyclohexyl)benzene
CID 174725308
4-tert-butyl-N-[1-(3-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089853

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene?
The IUPAC name of 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene (CID 162280252) is 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene.
What is the SMILES notation for 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene?
The canonical SMILES for 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene is CC(C)(C)C1CCC(C(C)(C)C)C1.CC(C)(C)C1CCCC1C(C)(C)C.CC(C)(C)c1ccccc1C(C)(C)C.CC(C)c1ccc(C(C)C)cc1.CC(C)c1cccc(C(C)C)c1.
What is the InChIKey of 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene?
The InChIKey is DZEZYXULUKHFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.2C13H26.2C12H18/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(10)13(4,5)6;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4/h7-10H,1-6H3;2*10-11H,7-9H2,1-6H3;2*5-10H,1-4H3.
What are the key properties of 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene?
1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene has a molecular weight of 879.58 g/mol, XLogP of 21.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylbenzene;1,2-ditert-butylcyclopentane;1,3-ditert-butylcyclopentane;1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene is sourced from PubChem (CID 162280252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).