2-pentylanthracene-9,10-diol

C19H20O2 — CID 22942521

IUPAC2-pentylanthracene-9,10-diol
SMILESCCCCCc1ccc2c(O)c3ccccc3c(O)c2c1
InChIInChI=1S/C19H20O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12,20-21H,2-4,7H2,1H3
InChIKeyNWVMYWLLNWSEDO-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.14
Rot. Bonds4

About 2-pentylanthracene-9,10-diol

2-pentylanthracene-9,10-diol (PubChem CID 22942521) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-pentylanthracene-9,10-diol.

Molecular Properties

Compound Name2-pentylanthracene-9,10-diol
PubChem CID22942521
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name2-pentylanthracene-9,10-diol
SMILESCCCCCc1ccc2c(O)c3ccccc3c(O)c2c1
InChIInChI=1S/C19H20O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12,20-21H,2-4,7H2,1H3
InChIKeyNWVMYWLLNWSEDO-UHFFFAOYSA-N
XLogP5.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentylanthracene-9,10-diol?
The IUPAC name of 2-pentylanthracene-9,10-diol (CID 22942521) is 2-pentylanthracene-9,10-diol.
What is the SMILES notation for 2-pentylanthracene-9,10-diol?
The canonical SMILES for 2-pentylanthracene-9,10-diol is CCCCCc1ccc2c(O)c3ccccc3c(O)c2c1.
What is the InChIKey of 2-pentylanthracene-9,10-diol?
The InChIKey is NWVMYWLLNWSEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20/h5-6,8-12,20-21H,2-4,7H2,1H3.
What are the key properties of 2-pentylanthracene-9,10-diol?
2-pentylanthracene-9,10-diol has a molecular weight of 280.37 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylanthracene-9,10-diol is sourced from PubChem (CID 22942521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).