benzo[a]pyren-1-yloxymethanol

C21H14O2 — CID 88923056

IUPACbenzo[a]pyren-1-yloxymethanol
SMILESOCOc1ccc2ccc3cc4ccccc4c4ccc1c2c34
InChIInChI=1S/C21H14O2/c22-12-23-19-10-7-13-5-6-15-11-14-3-1-2-4-16(14)17-8-9-18(19)20(13)21(15)17/h1-11,22H,12H2
InChIKeyZATXWMNEYASVFA-UHFFFAOYSA-N
MW298.34 g/mol
LogP5.07
Rot. Bonds2

About benzo[a]pyren-1-yloxymethanol

benzo[a]pyren-1-yloxymethanol (PubChem CID 88923056) has the molecular formula C21H14O2 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzo[a]pyren-1-yloxymethanol.

Molecular Properties

Compound Namebenzo[a]pyren-1-yloxymethanol
PubChem CID88923056
Molecular FormulaC21H14O2
Molecular Weight298.34 g/mol
Exact Mass298.10
IUPAC Namebenzo[a]pyren-1-yloxymethanol
SMILESOCOc1ccc2ccc3cc4ccccc4c4ccc1c2c34
InChIInChI=1S/C21H14O2/c22-12-23-19-10-7-13-5-6-15-11-14-3-1-2-4-16(14)17-8-9-18(19)20(13)21(15)17/h1-11,22H,12H2
InChIKeyZATXWMNEYASVFA-UHFFFAOYSA-N
XLogP5.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.34
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 benzo[a]pyren-1-yloxymethanol?
The IUPAC name of benzo[a]pyren-1-yloxymethanol (CID 88923056) is benzo[a]pyren-1-yloxymethanol.
What is the SMILES notation for benzo[a]pyren-1-yloxymethanol?
The canonical SMILES for benzo[a]pyren-1-yloxymethanol is OCOc1ccc2ccc3cc4ccccc4c4ccc1c2c34.
What is the InChIKey of benzo[a]pyren-1-yloxymethanol?
The InChIKey is ZATXWMNEYASVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O2/c22-12-23-19-10-7-13-5-6-15-11-14-3-1-2-4-16(14)17-8-9-18(19)20(13)21(15)17/h1-11,22H,12H2.
What are the key properties of benzo[a]pyren-1-yloxymethanol?
benzo[a]pyren-1-yloxymethanol has a molecular weight of 298.34 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]pyren-1-yloxymethanol is sourced from PubChem (CID 88923056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).