2-pyren-1-ylethanol

C18H14O — CID 14980287

IUPAC2-pyren-1-ylethanol
SMILESOCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H14O/c19-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,19H,10-11H2
InChIKeySQBQYJJJOFDXCB-UHFFFAOYSA-N
MW246.31 g/mol
LogP4.12
Rot. Bonds2

About 2-pyren-1-ylethanol

2-pyren-1-ylethanol (PubChem CID 14980287) has the molecular formula C18H14O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-pyren-1-ylethanol.

Molecular Properties

Compound Name2-pyren-1-ylethanol
PubChem CID14980287
Molecular FormulaC18H14O
Molecular Weight246.31 g/mol
Exact Mass246.10
IUPAC Name2-pyren-1-ylethanol
SMILESOCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H14O/c19-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,19H,10-11H2
InChIKeySQBQYJJJOFDXCB-UHFFFAOYSA-N
XLogP4.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyren-1-ylethanol?
The IUPAC name of 2-pyren-1-ylethanol (CID 14980287) is 2-pyren-1-ylethanol.
What is the SMILES notation for 2-pyren-1-ylethanol?
The canonical SMILES for 2-pyren-1-ylethanol is OCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-pyren-1-ylethanol?
The InChIKey is SQBQYJJJOFDXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O/c19-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9,19H,10-11H2.
What are the key properties of 2-pyren-1-ylethanol?
2-pyren-1-ylethanol has a molecular weight of 246.31 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-ylethanol is sourced from PubChem (CID 14980287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).