1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene

C112H164O2 — CID 158875726

IUPAC1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene
SMILESCC(C)CCOc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccc(C(C)(C)O)cc1.CC(C)Cc1ccc(C(C)C)cc1.CC(C)Cc1ccccc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22.C13H20O.C13H20.C11H16O.2C11H16.3C10H14.C9H12/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-10(2)9-11-5-7-12(8-6-11)13(3,4)14;1-10(2)9-12-5-7-13(8-6-12)11(3)4;1-10(2)8-9-12-11-6-4-3-5-7-11;1-9(2)8-11-6-4-10(3)5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;2*1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9/h6-9,11H,10H2,1-5H3;5-8,10,14H,9H2,1-4H3;5-8,10-11H,9H2,1-4H3;3-7,10H,8-9H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3
InChIKeyJCKFSGKXWVQVCD-UHFFFAOYSA-N
MW1542.54 g/mol
LogP32.82
Rot. Bonds22

About 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene

1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene (PubChem CID 158875726) has the molecular formula C112H164O2 and a molecular weight of 1542.54 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene
PubChem CID158875726
Molecular FormulaC112H164O2
Molecular Weight1542.54 g/mol
Exact Mass1541.27
IUPAC Name1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene
SMILESCC(C)CCOc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccc(C(C)(C)O)cc1.CC(C)Cc1ccc(C(C)C)cc1.CC(C)Cc1ccccc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22.C13H20O.C13H20.C11H16O.2C11H16.3C10H14.C9H12/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-10(2)9-11-5-7-12(8-6-11)13(3,4)14;1-10(2)9-12-5-7-13(8-6-12)11(3)4;1-10(2)8-9-12-11-6-4-3-5-7-11;1-9(2)8-11-6-4-10(3)5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;2*1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9/h6-9,11H,10H2,1-5H3;5-8,10,14H,9H2,1-4H3;5-8,10-11H,9H2,1-4H3;3-7,10H,8-9H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3
InChIKeyJCKFSGKXWVQVCD-UHFFFAOYSA-N
XLogP32.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.54
LogP ≤ 532.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene (CID 158875726) is 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene is CC(C)CCOc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccc(C(C)(C)O)cc1.CC(C)Cc1ccc(C(C)C)cc1.CC(C)Cc1ccccc1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene?
The InChIKey is JCKFSGKXWVQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C13H20O.C13H20.C11H16O.2C11H16.3C10H14.C9H12/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-10(2)9-11-5-7-12(8-6-11)13(3,4)14;1-10(2)9-12-5-7-13(8-6-12)11(3)4;1-10(2)8-9-12-11-6-4-3-5-7-11;1-9(2)8-11-6-4-10(3)5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;2*1-8(2)10-6-4-9(3)5-7-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)9-6-4-3-5-7-9/h6-9,11H,10H2,1-5H3;5-8,10,14H,9H2,1-4H3;5-8,10-11H,9H2,1-4H3;3-7,10H,8-9H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;2*4-8H,1-3H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3.
What are the key properties of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene?
1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene has a molecular weight of 1542.54 g/mol, XLogP of 32.82, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;3-methylbutoxybenzene;3-methylbutylbenzene;1-methyl-4-(2-methylpropyl)benzene;bis(1-methyl-4-propan-2-ylbenzene);2-methylpropylbenzene;2-[4-(2-methylpropyl)phenyl]propan-2-ol;1-(2-methylpropyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 158875726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).