1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene

C95H154O — CID 158507065

IUPAC1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene
SMILESC.C.C.C.C.C.CC(C)CCCc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccccc1.CC(C)c1ccccc1.COc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22.C12H18.C11H16O.3C11H16.C10H14.C9H12.6CH4/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-11(2)7-6-10-12-8-4-3-5-9-12;1-9(2)8-10-4-6-11(12-3)7-5-10;2*1-9(2)8-11-6-4-10(3)5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;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;3-5,8-9,11H,6-7,10H2,1-2H3;4-7,9H,8H2,1-3H3;2*4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;6*1H4
InChIKeyHKOZSDIHIBNRCY-UHFFFAOYSA-N
MW1312.28 g/mol
LogP29.92
Rot. Bonds19

About 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene

1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene (PubChem CID 158507065) has the molecular formula C95H154O and a molecular weight of 1312.28 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene
PubChem CID158507065
Molecular FormulaC95H154O
Molecular Weight1312.28 g/mol
Exact Mass1311.20
IUPAC Name1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene
SMILESC.C.C.C.C.C.CC(C)CCCc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccccc1.CC(C)c1ccccc1.COc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H22.C12H18.C11H16O.3C11H16.C10H14.C9H12.6CH4/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-11(2)7-6-10-12-8-4-3-5-9-12;1-9(2)8-10-4-6-11(12-3)7-5-10;2*1-9(2)8-11-6-4-10(3)5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;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;3-5,8-9,11H,6-7,10H2,1-2H3;4-7,9H,8H2,1-3H3;2*4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;6*1H4
InChIKeyHKOZSDIHIBNRCY-UHFFFAOYSA-N
XLogP29.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.28
LogP ≤ 529.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
1,3-bis(4-propan-2-ylphenyl)propan-1-ol;1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1,3-diphenylpropan-1-ol;1-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-1-ol;3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-ol;1-phenyl-3-(4-propan-2-ylphenyl)propan-1-ol;3-phenyl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 158011051
cumene;4,4-dimethylpentylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methylhexane;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;2-(2-methylpropyl)furan
CID 161024020
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
cumene;methane;1-methoxy-4-propan-2-ylbenzene;2-methylpropane;bis(1-methyl-4-propan-2-ylbenzene);5-methyl-2-propan-2-ylpyridine;2-methylpropylbenzene
CID 158878620
1-tert-butyl-4-methylbenzene;1-(2,2-dimethylpropyl)-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-(3,3,3-trifluoro-2,2-dimethylpropyl)benzene;toluene;1,4-xylene
CID 164964500
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-ethyl-4-[2-(4-ethylphenyl)propan-2-yl]benzene;1-hexyl-4-[2-(4-hexylphenyl)propan-2-yl]benzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;1-methoxy-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-octyl-4-[2-(4-octylphenyl)propan-2-yl]benzene;2-phenylpropan-2-ylbenzene
CID 159157615
4-(4-tert-butylphenyl)-1-phenylbutan-1-ol
CID 64513068
1-butan-2-yl-4-methylbenzene;1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane;1-methyl-4-(2-methylpropyl)benzene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propylbenzene;1,2,3,5-tetramethylbenzene;1,3,5-trimethylbenzene
CID 158750712
1,2-bis(3-methylbutyl)benzene;1,4-bis(2-methylpropyl)benzene;1-butyl-2-(2-methylpropyl)benzene;bis(1-(3-methylbutyl)-3-(2-methylpropyl)benzene);bis(1-(3-methylbutyl)-4-propan-2-ylbenzene);1-(4-methylpentyl)-2-(2-methylpropyl)benzene;1-(4-methylpentyl)-3-propan-2-ylbenzene
CID 161234989
1-butan-2-yl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane;1-ethyl-4-methylbenzene;1-methyl-4-(2-methylpropyl)benzene;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propylbenzene;1,4-xylene
CID 157322735

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene?
The IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene (CID 158507065) is 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene.
What is the SMILES notation for 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene?
The canonical SMILES for 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene is C.C.C.C.C.C.CC(C)CCCc1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1ccc(C(C)(C)C)cc1.CC(C)Cc1ccccc1.CC(C)c1ccccc1.COc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene?
The InChIKey is HKOZSDIHIBNRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C12H18.C11H16O.3C11H16.C10H14.C9H12.6CH4/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-11(2)7-6-10-12-8-4-3-5-9-12;1-9(2)8-10-4-6-11(12-3)7-5-10;2*1-9(2)8-11-6-4-10(3)5-7-11;1-10(2)8-9-11-6-4-3-5-7-11;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;3-5,8-9,11H,6-7,10H2,1-2H3;4-7,9H,8H2,1-3H3;2*4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;3-7,9H,8H2,1-2H3;3-8H,1-2H3;6*1H4.
What are the key properties of 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene?
1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene has a molecular weight of 1312.28 g/mol, XLogP of 29.92, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methylpropyl)benzene;cumene;methane;1-methoxy-4-(2-methylpropyl)benzene;3-methylbutylbenzene;bis(1-methyl-4-(2-methylpropyl)benzene);4-methylpentylbenzene;2-methylpropylbenzene is sourced from PubChem (CID 158507065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).