8-butylbenzo[e]pyrene

C24H20 — CID 150037437

IUPAC8-butylbenzo[e]pyrene
SMILESCCCCc1ccc2ccc3cccc4c5ccccc5c1c2c34
InChIInChI=1S/C24H20/c1-2-3-7-16-12-14-18-15-13-17-8-6-11-21-19-9-4-5-10-20(19)22(16)24(18)23(17)21/h4-6,8-15H,2-3,7H2,1H3
InChIKeyDIOFCRVUAKDQKC-UHFFFAOYSA-N
MW308.42 g/mol
LogP7.08
Rot. Bonds3

About 8-butylbenzo[e]pyrene

8-butylbenzo[e]pyrene (PubChem CID 150037437) has the molecular formula C24H20 and a molecular weight of 308.42 g/mol. Its IUPAC name is 8-butylbenzo[e]pyrene.

Molecular Properties

Compound Name8-butylbenzo[e]pyrene
PubChem CID150037437
Molecular FormulaC24H20
Molecular Weight308.42 g/mol
Exact Mass308.16
IUPAC Name8-butylbenzo[e]pyrene
SMILESCCCCc1ccc2ccc3cccc4c5ccccc5c1c2c34
InChIInChI=1S/C24H20/c1-2-3-7-16-12-14-18-15-13-17-8-6-11-21-19-9-4-5-10-20(19)22(16)24(18)23(17)21/h4-6,8-15H,2-3,7H2,1H3
InChIKeyDIOFCRVUAKDQKC-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butylbenzo[e]pyrene?
The IUPAC name of 8-butylbenzo[e]pyrene (CID 150037437) is 8-butylbenzo[e]pyrene.
What is the SMILES notation for 8-butylbenzo[e]pyrene?
The canonical SMILES for 8-butylbenzo[e]pyrene is CCCCc1ccc2ccc3cccc4c5ccccc5c1c2c34.
What is the InChIKey of 8-butylbenzo[e]pyrene?
The InChIKey is DIOFCRVUAKDQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20/c1-2-3-7-16-12-14-18-15-13-17-8-6-11-21-19-9-4-5-10-20(19)22(16)24(18)23(17)21/h4-6,8-15H,2-3,7H2,1H3.
What are the key properties of 8-butylbenzo[e]pyrene?
8-butylbenzo[e]pyrene has a molecular weight of 308.42 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butylbenzo[e]pyrene is sourced from PubChem (CID 150037437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).