2-(4-methylpentyl)anthracene-9,10-diol

C20H22O2 — CID 86254465

IUPAC2-(4-methylpentyl)anthracene-9,10-diol
SMILESCC(C)CCCc1ccc2c(O)c3ccccc3c(O)c2c1
InChIInChI=1S/C20H22O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,8-13,21-22H,5-7H2,1-2H3
InChIKeyFTIIQOARVOKECI-UHFFFAOYSA-N
MW294.39 g/mol
LogP5.38
Rot. Bonds4

About 2-(4-methylpentyl)anthracene-9,10-diol

2-(4-methylpentyl)anthracene-9,10-diol (PubChem CID 86254465) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(4-methylpentyl)anthracene-9,10-diol.

Molecular Properties

Compound Name2-(4-methylpentyl)anthracene-9,10-diol
PubChem CID86254465
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name2-(4-methylpentyl)anthracene-9,10-diol
SMILESCC(C)CCCc1ccc2c(O)c3ccccc3c(O)c2c1
InChIInChI=1S/C20H22O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,8-13,21-22H,5-7H2,1-2H3
InChIKeyFTIIQOARVOKECI-UHFFFAOYSA-N
XLogP5.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(4-methylpentyl)anthracene-9,10-diol?
The IUPAC name of 2-(4-methylpentyl)anthracene-9,10-diol (CID 86254465) is 2-(4-methylpentyl)anthracene-9,10-diol.
What is the SMILES notation for 2-(4-methylpentyl)anthracene-9,10-diol?
The canonical SMILES for 2-(4-methylpentyl)anthracene-9,10-diol is CC(C)CCCc1ccc2c(O)c3ccccc3c(O)c2c1.
What is the InChIKey of 2-(4-methylpentyl)anthracene-9,10-diol?
The InChIKey is FTIIQOARVOKECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,8-13,21-22H,5-7H2,1-2H3.
What are the key properties of 2-(4-methylpentyl)anthracene-9,10-diol?
2-(4-methylpentyl)anthracene-9,10-diol has a molecular weight of 294.39 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentyl)anthracene-9,10-diol is sourced from PubChem (CID 86254465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).