4-butan-2-ylpyrene

C20H18 — CID 155644437

IUPAC4-butan-2-ylpyrene
SMILESCCC(C)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H18/c1-3-13(2)18-12-16-8-4-6-14-10-11-15-7-5-9-17(18)20(15)19(14)16/h4-13H,3H2,1-2H3
InChIKeyGUJJYTFUHQQRRT-UHFFFAOYSA-N
MW258.36 g/mol
LogP6.10
Rot. Bonds2

About 4-butan-2-ylpyrene

4-butan-2-ylpyrene (PubChem CID 155644437) has the molecular formula C20H18 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-butan-2-ylpyrene.

Molecular Properties

Compound Name4-butan-2-ylpyrene
PubChem CID155644437
Molecular FormulaC20H18
Molecular Weight258.36 g/mol
Exact Mass258.14
IUPAC Name4-butan-2-ylpyrene
SMILESCCC(C)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C20H18/c1-3-13(2)18-12-16-8-4-6-14-10-11-15-7-5-9-17(18)20(15)19(14)16/h4-13H,3H2,1-2H3
InChIKeyGUJJYTFUHQQRRT-UHFFFAOYSA-N
XLogP6.10
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 ≤ 56.10
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

3-butan-2-ylperylene
CID 22974645
4,9-di(propan-2-yl)pyrene
CID 145027852
2-(1-methoxypyren-2-yl)propan-1-amine
CID 170435018
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
4-(2-methylpropyl)pyrene
CID 18737026
1-pyren-1-ylpropan-1-amine
CID 57432894
12-butan-2-ylbenzo[a]anthracene
CID 145179734
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 143848232
phenyl(pyren-4-yl)methanol
CID 10733609
4-fluoropyrene
CID 15263498
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylpyrene?
The IUPAC name of 4-butan-2-ylpyrene (CID 155644437) is 4-butan-2-ylpyrene.
What is the SMILES notation for 4-butan-2-ylpyrene?
The canonical SMILES for 4-butan-2-ylpyrene is CCC(C)c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of 4-butan-2-ylpyrene?
The InChIKey is GUJJYTFUHQQRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18/c1-3-13(2)18-12-16-8-4-6-14-10-11-15-7-5-9-17(18)20(15)19(14)16/h4-13H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylpyrene?
4-butan-2-ylpyrene has a molecular weight of 258.36 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylpyrene is sourced from PubChem (CID 155644437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).