1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene

C33H48 — CID 162074813

IUPAC1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1C
InChIInChI=1S/3C11H16/c1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4/h3*5-8H,1-4H3
InChIKeyZBOKHXXHECMVDE-UHFFFAOYSA-N
MW444.75 g/mol
LogP10.28
Rot. Bonds3

About 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene

1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene (PubChem CID 162074813) has the molecular formula C33H48 and a molecular weight of 444.75 g/mol. Its IUPAC name is 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene
PubChem CID162074813
Molecular FormulaC33H48
Molecular Weight444.75 g/mol
Exact Mass444.38
IUPAC Name1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene
SMILESCc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1C
InChIInChI=1S/3C11H16/c1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4/h3*5-8H,1-4H3
InChIKeyZBOKHXXHECMVDE-UHFFFAOYSA-N
XLogP10.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;methane
CID 142540260
1,2-dimethyl-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158669113
1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;methane;bis(1-methyl-2-propan-2-ylbenzene);bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);1-phenyl-4-propan-2-ylbenzene;1,2,4-trimethyl-5-propan-2-ylbenzene
CID 160990037
1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;ethane;methane
CID 160607866
2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158801354
1-[1-(3,4-dimethylphenyl)ethyl]-2,3-dimethylbenzene;ethane
CID 141181995
1,2-dimethyl-3-propan-2-ylbenzene;1,3-dimethyl-2-propan-2-ylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;methane;1,2,3-trimethyl-4-propan-2-ylbenzene;bis(1,2,4-trimethyl-3-propan-2-ylbenzene);1,2,4-trimethyl-5-propan-2-ylbenzene;1,2,5-trimethyl-3-propan-2-ylbenzene
CID 160608725
1-methyl-2-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2-xylene
CID 159734300
(2,3-dimethylphenyl)-(3,4-dimethylphenyl)methanamine
CID 43149160
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1,2,3-trimethyl-5-propan-2-ylbenzene
CID 158783071
1,2-dimethyl-3-propan-2-ylbenzene;N-methylmethanamine
CID 143062777

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene?
The IUPAC name of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene (CID 162074813) is 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene.
What is the SMILES notation for 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene?
The canonical SMILES for 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene is Cc1ccc(C(C)C)c(C)c1.Cc1ccc(C(C)C)cc1C.Cc1cccc(C(C)C)c1C.
What is the InChIKey of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene?
The InChIKey is ZBOKHXXHECMVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H16/c1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-6-5-9(3)7-10(11)4;1-8(2)11-7-5-6-9(3)10(11)4/h3*5-8H,1-4H3.
What are the key properties of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene?
1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene has a molecular weight of 444.75 g/mol, XLogP of 10.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;2,4-dimethyl-1-propan-2-ylbenzene is sourced from PubChem (CID 162074813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).