1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol

C30H42O2 — CID 68551781

IUPAC1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol
SMILESCc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1O
InChIInChI=1S/2C10H14O.C10H14/c1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;1-8(2)10-6-4-9(3)5-7-10/h2*4-7,11H,1-3H3;4-8H,1-3H3
InChIKeyGXNCMDVSIMLIJH-UHFFFAOYSA-N
MW434.66 g/mol
LogP8.77
Rot. Bonds3

About 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol

1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol (PubChem CID 68551781) has the molecular formula C30H42O2 and a molecular weight of 434.66 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol
PubChem CID68551781
Molecular FormulaC30H42O2
Molecular Weight434.66 g/mol
Exact Mass434.32
IUPAC Name1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol
SMILESCc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1O
InChIInChI=1S/2C10H14O.C10H14/c1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;1-8(2)10-6-4-9(3)5-7-10/h2*4-7,11H,1-3H3;4-8H,1-3H3
InChIKeyGXNCMDVSIMLIJH-UHFFFAOYSA-N
XLogP8.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(5-methyl-2-propan-2-ylphenol);dihydroiodide
CID 69164517
5-methyl-2-propan-2-ylphenol;zinc
CID 160855786
cobalt;bis(5-methyl-2-propan-2-ylphenol)
CID 156896903
zinc;5-methyl-2-propan-2-ylphenol;oxygen(2-)
CID 162244199
5-methyl-2-propan-2-ylphenol;2,3,6-trimethylphenol
CID 70978775
5-methyl-2-propan-2-ylphenol;phosphoric acid
CID 67743419
2-[bis(4-methylphenyl)methyl]-5-methylphenol
CID 21115451
5-propan-2-yl-2-(1-sulfanylethyl)phenol
CID 135213072
2,5-dimethylphenol;samarium
CID 87732062
bis(2,5-dimethylphenol);dihydrochloride
CID 70596946
2,5-dimethylphenol;ethane
CID 143419778
2,5-dimethylphenol;4-methylphenol
CID 67649093

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol?
The IUPAC name of 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol (CID 68551781) is 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol.
What is the SMILES notation for 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol?
The canonical SMILES for 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol is Cc1ccc(C(C)C)c(O)c1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1O.
What is the InChIKey of 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol?
The InChIKey is GXNCMDVSIMLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O.C10H14/c1-7(2)9-5-4-8(3)10(11)6-9;1-7(2)9-5-4-8(3)6-10(9)11;1-8(2)10-6-4-9(3)5-7-10/h2*4-7,11H,1-3H3;4-8H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol?
1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol has a molecular weight of 434.66 g/mol, XLogP of 8.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylphenol;5-methyl-2-propan-2-ylphenol is sourced from PubChem (CID 68551781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).