1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane

C43H74 — CID 160501995

IUPAC1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane
SMILESCC(C)C1(C)CC1.CC(C)C1CC1.CC(C)CC1(C)CC1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccccc1
InChIInChI=1S/C13H20.C9H12.C8H16.C7H14.C6H12/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)9-6-4-3-5-7-9;1-7(2)6-8(3)4-5-8;1-6(2)7(3)4-5-7;1-5(2)6-3-4-6/h6-10H,1-5H3;3-8H,1-2H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyQRXFTNBWNOACEJ-UHFFFAOYSA-N
MW591.07 g/mol
LogP14.24
Rot. Bonds6

About 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane

1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane (PubChem CID 160501995) has the molecular formula C43H74 and a molecular weight of 591.07 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane
PubChem CID160501995
Molecular FormulaC43H74
Molecular Weight591.07 g/mol
Exact Mass590.58
IUPAC Name1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane
SMILESCC(C)C1(C)CC1.CC(C)C1CC1.CC(C)CC1(C)CC1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccccc1
InChIInChI=1S/C13H20.C9H12.C8H16.C7H14.C6H12/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)9-6-4-3-5-7-9;1-7(2)6-8(3)4-5-8;1-6(2)7(3)4-5-7;1-5(2)6-3-4-6/h6-10H,1-5H3;3-8H,1-2H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3
InChIKeyQRXFTNBWNOACEJ-UHFFFAOYSA-N
XLogP14.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane?
The IUPAC name of 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane (CID 160501995) is 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane is CC(C)C1(C)CC1.CC(C)C1CC1.CC(C)CC1(C)CC1.CC(C)c1ccc(C(C)(C)C)cc1.CC(C)c1ccccc1.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane?
The InChIKey is QRXFTNBWNOACEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C9H12.C8H16.C7H14.C6H12/c1-10(2)11-6-8-12(9-7-11)13(3,4)5;1-8(2)9-6-4-3-5-7-9;1-7(2)6-8(3)4-5-8;1-6(2)7(3)4-5-7;1-5(2)6-3-4-6/h6-10H,1-5H3;3-8H,1-2H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5-6H,3-4H2,1-2H3.
What are the key properties of 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane?
1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane has a molecular weight of 591.07 g/mol, XLogP of 14.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylbenzene;cumene;1-methyl-1-(2-methylpropyl)cyclopropane;1-methyl-1-propan-2-ylcyclopropane;propan-2-ylcyclopropane is sourced from PubChem (CID 160501995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).