1-ethylpyrene;methane

C19H18 — CID 142201759

IUPAC1-ethylpyrene;methane
SMILESC.CCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H14.CH4/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;/h3-11H,2H2,1H3;1H4
InChIKeyLETGEJWPBXCVKH-UHFFFAOYSA-N
MW246.35 g/mol
LogP5.78
Rot. Bonds1

About 1-ethylpyrene;methane

1-ethylpyrene;methane (PubChem CID 142201759) has the molecular formula C19H18 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-ethylpyrene;methane.

Molecular Properties

Compound Name1-ethylpyrene;methane
PubChem CID142201759
Molecular FormulaC19H18
Molecular Weight246.35 g/mol
Exact Mass246.14
IUPAC Name1-ethylpyrene;methane
SMILESC.CCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H14.CH4/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;/h3-11H,2H2,1H3;1H4
InChIKeyLETGEJWPBXCVKH-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.35
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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrene;methane?
The IUPAC name of 1-ethylpyrene;methane (CID 142201759) is 1-ethylpyrene;methane.
What is the SMILES notation for 1-ethylpyrene;methane?
The canonical SMILES for 1-ethylpyrene;methane is C.CCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-ethylpyrene;methane?
The InChIKey is LETGEJWPBXCVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14.CH4/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14;/h3-11H,2H2,1H3;1H4.
What are the key properties of 1-ethylpyrene;methane?
1-ethylpyrene;methane has a molecular weight of 246.35 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyrene;methane is sourced from PubChem (CID 142201759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).