1-chrysen-2-ylbutan-1-ol

C22H20O — CID 88920736

IUPAC1-chrysen-2-ylbutan-1-ol
SMILESCCCC(O)c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C22H20O/c1-2-5-22(23)17-10-11-19-16(14-17)9-13-20-18-7-4-3-6-15(18)8-12-21(19)20/h3-4,6-14,22-23H,2,5H2,1H3
InChIKeyYRUAZJNJZGOTGD-UHFFFAOYSA-N
MW300.40 g/mol
LogP5.98
Rot. Bonds3

About 1-chrysen-2-ylbutan-1-ol

1-chrysen-2-ylbutan-1-ol (PubChem CID 88920736) has the molecular formula C22H20O and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-chrysen-2-ylbutan-1-ol.

Molecular Properties

Compound Name1-chrysen-2-ylbutan-1-ol
PubChem CID88920736
Molecular FormulaC22H20O
Molecular Weight300.40 g/mol
Exact Mass300.15
IUPAC Name1-chrysen-2-ylbutan-1-ol
SMILESCCCC(O)c1ccc2c(ccc3c4ccccc4ccc23)c1
InChIInChI=1S/C22H20O/c1-2-5-22(23)17-10-11-19-16(14-17)9-13-20-18-7-4-3-6-15(18)8-12-21(19)20/h3-4,6-14,22-23H,2,5H2,1H3
InChIKeyYRUAZJNJZGOTGD-UHFFFAOYSA-N
XLogP5.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.40
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chrysen-2-ylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chrysen-2-ylbutan-1-ol?
The IUPAC name of 1-chrysen-2-ylbutan-1-ol (CID 88920736) is 1-chrysen-2-ylbutan-1-ol.
What is the SMILES notation for 1-chrysen-2-ylbutan-1-ol?
The canonical SMILES for 1-chrysen-2-ylbutan-1-ol is CCCC(O)c1ccc2c(ccc3c4ccccc4ccc23)c1.
What is the InChIKey of 1-chrysen-2-ylbutan-1-ol?
The InChIKey is YRUAZJNJZGOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O/c1-2-5-22(23)17-10-11-19-16(14-17)9-13-20-18-7-4-3-6-15(18)8-12-21(19)20/h3-4,6-14,22-23H,2,5H2,1H3.
What are the key properties of 1-chrysen-2-ylbutan-1-ol?
1-chrysen-2-ylbutan-1-ol has a molecular weight of 300.40 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chrysen-2-ylbutan-1-ol is sourced from PubChem (CID 88920736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).