4-pyren-1-ylbutan-1-ol

C20H18O — CID 2762672

IUPAC4-pyren-1-ylbutan-1-ol
SMILESOCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21H,1-2,4,13H2
InChIKeyMRENSFROWALQNU-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.90
Rot. Bonds4

About 4-pyren-1-ylbutan-1-ol

4-pyren-1-ylbutan-1-ol (PubChem CID 2762672) has the molecular formula C20H18O and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-pyren-1-ylbutan-1-ol.

Molecular Properties

Compound Name4-pyren-1-ylbutan-1-ol
PubChem CID2762672
Molecular FormulaC20H18O
Molecular Weight274.36 g/mol
Exact Mass274.14
IUPAC Name4-pyren-1-ylbutan-1-ol
SMILESOCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H18O/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21H,1-2,4,13H2
InChIKeyMRENSFROWALQNU-UHFFFAOYSA-N
XLogP4.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-pyren-1-ylbutan-1-ol?
The IUPAC name of 4-pyren-1-ylbutan-1-ol (CID 2762672) is 4-pyren-1-ylbutan-1-ol.
What is the SMILES notation for 4-pyren-1-ylbutan-1-ol?
The canonical SMILES for 4-pyren-1-ylbutan-1-ol is OCCCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-ylbutan-1-ol?
The InChIKey is MRENSFROWALQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O/c21-13-2-1-4-14-7-8-17-10-9-15-5-3-6-16-11-12-18(14)20(17)19(15)16/h3,5-12,21H,1-2,4,13H2.
What are the key properties of 4-pyren-1-ylbutan-1-ol?
4-pyren-1-ylbutan-1-ol has a molecular weight of 274.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-ylbutan-1-ol is sourced from PubChem (CID 2762672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).