2-chrysen-1-ylethanol

C20H16O — CID 87369772

IUPAC2-chrysen-1-ylethanol
SMILESOCCc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C20H16O/c21-13-12-15-5-3-7-18-17(15)10-11-19-16-6-2-1-4-14(16)8-9-20(18)19/h1-11,21H,12-13H2
InChIKeyHDTIQKZVCHCGIZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.68
Rot. Bonds2

About 2-chrysen-1-ylethanol

2-chrysen-1-ylethanol (PubChem CID 87369772) has the molecular formula C20H16O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-chrysen-1-ylethanol.

Molecular Properties

Compound Name2-chrysen-1-ylethanol
PubChem CID87369772
Molecular FormulaC20H16O
Molecular Weight272.35 g/mol
Exact Mass272.12
IUPAC Name2-chrysen-1-ylethanol
SMILESOCCc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C20H16O/c21-13-12-15-5-3-7-18-17(15)10-11-19-16-6-2-1-4-14(16)8-9-20(18)19/h1-11,21H,12-13H2
InChIKeyHDTIQKZVCHCGIZ-UHFFFAOYSA-N
XLogP4.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.68
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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Related Compounds

ethane;2-naphthalen-1-ylethanol
CID 145119048
2-[4-(2-hydroxyethyl)naphthalen-1-yl]ethanol
CID 12582392
2-[4-(2-hydroxyethyl)phenanthren-1-yl]ethanol
CID 87369829
2-naphthalen-1-ylethanol;2-naphthalen-2-ylethanol
CID 22072995
1,4-dioxane;phenanthren-1-ylmethanol
CID 174807196
2-chrysen-5-ylethanol
CID 87369966
phenanthren-1-ylmethanethiol
CID 57464699
2-[1-[2-(2-hydroxyethyl)naphthalen-1-yl]naphthalen-2-yl]ethanol
CID 10405122
3-naphthalen-1-ylpropan-1-ol
CID 14711518
2-chrysen-2-ylethanol
CID 87369474
2-[5-(2-hydroxyethyl)phenanthren-4-yl]ethanol
CID 87369855
chrysene;iron
CID 157379031

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-1-ylethanol?
The IUPAC name of 2-chrysen-1-ylethanol (CID 87369772) is 2-chrysen-1-ylethanol.
What is the SMILES notation for 2-chrysen-1-ylethanol?
The canonical SMILES for 2-chrysen-1-ylethanol is OCCc1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of 2-chrysen-1-ylethanol?
The InChIKey is HDTIQKZVCHCGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O/c21-13-12-15-5-3-7-18-17(15)10-11-19-16-6-2-1-4-14(16)8-9-20(18)19/h1-11,21H,12-13H2.
What are the key properties of 2-chrysen-1-ylethanol?
2-chrysen-1-ylethanol has a molecular weight of 272.35 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-1-ylethanol is sourced from PubChem (CID 87369772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).