4-(2-methylpropyl)pyrene

C20H18 — CID 18737026

IUPAC4-(2-methylpropyl)pyrene
SMILESCC(C)Cc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H18/c1-13(2)11-17-12-16-7-3-5-14-9-10-15-6-4-8-18(17)20(15)19(14)16/h3-10,12-13H,11H2,1-2H3
InChIKeyTVHGYJRTFVABLA-UHFFFAOYSA-N
MW258.36 g/mol
LogP5.78
Rot. Bonds2

About 4-(2-methylpropyl)pyrene

4-(2-methylpropyl)pyrene (PubChem CID 18737026) has the molecular formula C20H18 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-(2-methylpropyl)pyrene.

Molecular Properties

Compound Name4-(2-methylpropyl)pyrene
PubChem CID18737026
Molecular FormulaC20H18
Molecular Weight258.36 g/mol
Exact Mass258.14
IUPAC Name4-(2-methylpropyl)pyrene
SMILESCC(C)Cc1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H18/c1-13(2)11-17-12-16-7-3-5-14-9-10-15-6-4-8-18(17)20(15)19(14)16/h3-10,12-13H,11H2,1-2H3
InChIKeyTVHGYJRTFVABLA-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.36
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

trimethyl(pyren-4-ylmethyl)-λ4-sulfane
CID 89370316
4-butan-2-ylpyrene
CID 155644437
3-(3,5-dimethylphenyl)-1-(2-methylpropyl)naphthalene
CID 163458233
[1-(hydroxymethyl)pyren-2-yl]methanol
CID 54570957
4-(2-pyren-4-ylethynyl)pyrene
CID 86240868
1-ethylpyrene;methane
CID 142201759
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721
1-ethylpyrene;propane
CID 144711239
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene
CID 102109995
4,9-di(propan-2-yl)pyrene
CID 145027852
4-bromopyrene
CID 3014036

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)pyrene?
The IUPAC name of 4-(2-methylpropyl)pyrene (CID 18737026) is 4-(2-methylpropyl)pyrene.
What is the SMILES notation for 4-(2-methylpropyl)pyrene?
The canonical SMILES for 4-(2-methylpropyl)pyrene is CC(C)Cc1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-(2-methylpropyl)pyrene?
The InChIKey is TVHGYJRTFVABLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18/c1-13(2)11-17-12-16-7-3-5-14-9-10-15-6-4-8-18(17)20(15)19(14)16/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)pyrene?
4-(2-methylpropyl)pyrene has a molecular weight of 258.36 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)pyrene is sourced from PubChem (CID 18737026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).