6-(methoxymethyl)benzo[a]pyrene

C22H16O — CID 6453360

IUPAC6-(methoxymethyl)benzo[a]pyrene
SMILESCOCc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C22H16O/c1-23-13-20-17-8-3-2-7-16(17)18-11-9-14-5-4-6-15-10-12-19(20)22(18)21(14)15/h2-12H,13H2,1H3
InChIKeyQLNCPROMPVFEQG-UHFFFAOYSA-N
MW296.37 g/mol
LogP5.88
Rot. Bonds2

About 6-(methoxymethyl)benzo[a]pyrene

6-(methoxymethyl)benzo[a]pyrene (PubChem CID 6453360) has the molecular formula C22H16O and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-(methoxymethyl)benzo[a]pyrene.

Molecular Properties

Compound Name6-(methoxymethyl)benzo[a]pyrene
PubChem CID6453360
Molecular FormulaC22H16O
Molecular Weight296.37 g/mol
Exact Mass296.12
IUPAC Name6-(methoxymethyl)benzo[a]pyrene
SMILESCOCc1c2ccccc2c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C22H16O/c1-23-13-20-17-8-3-2-7-16(17)18-11-9-14-5-4-6-15-10-12-19(20)22(18)21(14)15/h2-12H,13H2,1H3
InChIKeyQLNCPROMPVFEQG-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.37
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-(methoxymethyl)benzo[a]pyrene?
The IUPAC name of 6-(methoxymethyl)benzo[a]pyrene (CID 6453360) is 6-(methoxymethyl)benzo[a]pyrene.
What is the SMILES notation for 6-(methoxymethyl)benzo[a]pyrene?
The canonical SMILES for 6-(methoxymethyl)benzo[a]pyrene is COCc1c2ccccc2c2ccc3cccc4ccc1c2c43.
What is the InChIKey of 6-(methoxymethyl)benzo[a]pyrene?
The InChIKey is QLNCPROMPVFEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O/c1-23-13-20-17-8-3-2-7-16(17)18-11-9-14-5-4-6-15-10-12-19(20)22(18)21(14)15/h2-12H,13H2,1H3.
What are the key properties of 6-(methoxymethyl)benzo[a]pyrene?
6-(methoxymethyl)benzo[a]pyrene has a molecular weight of 296.37 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)benzo[a]pyrene is sourced from PubChem (CID 6453360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).