1-ethylpyrene;propane

C21H22 — CID 144711239

IUPAC1-ethylpyrene;propane
SMILESCCC.CCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H14.C3H8/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;1-3-2/h3-11H,2H2,1H3;3H2,1-2H3
InChIKeyVLZQLUGMUOJLAD-UHFFFAOYSA-N
MW274.41 g/mol
LogP6.56
Rot. Bonds1

About 1-ethylpyrene;propane

1-ethylpyrene;propane (PubChem CID 144711239) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-ethylpyrene;propane.

Molecular Properties

Compound Name1-ethylpyrene;propane
PubChem CID144711239
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-ethylpyrene;propane
SMILESCCC.CCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H14.C3H8/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;1-3-2/h3-11H,2H2,1H3;3H2,1-2H3
InChIKeyVLZQLUGMUOJLAD-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 56.56
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

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1-(22-pyren-1-yldocosyl)pyrene
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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrene;propane?
The IUPAC name of 1-ethylpyrene;propane (CID 144711239) is 1-ethylpyrene;propane.
What is the SMILES notation for 1-ethylpyrene;propane?
The canonical SMILES for 1-ethylpyrene;propane is CCC.CCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-ethylpyrene;propane?
The InChIKey is VLZQLUGMUOJLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14.C3H8/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;1-3-2/h3-11H,2H2,1H3;3H2,1-2H3.
What are the key properties of 1-ethylpyrene;propane?
1-ethylpyrene;propane has a molecular weight of 274.41 g/mol, XLogP of 6.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrene;propane is sourced from PubChem (CID 144711239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).