2,3-dihydroxy-1-pentyl-10H-anthracen-9-one

C19H20O3 — CID 70562442

IUPAC2,3-dihydroxy-1-pentyl-10H-anthracen-9-one
SMILESCCCCCc1c(O)c(O)cc2c1C(=O)c1ccccc1C2
InChIInChI=1S/C19H20O3/c1-2-3-4-9-15-17-13(11-16(20)18(15)21)10-12-7-5-6-8-14(12)19(17)22/h5-8,11,20-21H,2-4,9-10H2,1H3
InChIKeyILGZQPQIMSBOHN-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.97
Rot. Bonds4

About 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one

2,3-dihydroxy-1-pentyl-10H-anthracen-9-one (PubChem CID 70562442) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one.

Molecular Properties

Compound Name2,3-dihydroxy-1-pentyl-10H-anthracen-9-one
PubChem CID70562442
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name2,3-dihydroxy-1-pentyl-10H-anthracen-9-one
SMILESCCCCCc1c(O)c(O)cc2c1C(=O)c1ccccc1C2
InChIInChI=1S/C19H20O3/c1-2-3-4-9-15-17-13(11-16(20)18(15)21)10-12-7-5-6-8-14(12)19(17)22/h5-8,11,20-21H,2-4,9-10H2,1H3
InChIKeyILGZQPQIMSBOHN-UHFFFAOYSA-N
XLogP3.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one?
The IUPAC name of 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one (CID 70562442) is 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one.
What is the SMILES notation for 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one?
The canonical SMILES for 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one is CCCCCc1c(O)c(O)cc2c1C(=O)c1ccccc1C2.
What is the InChIKey of 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one?
The InChIKey is ILGZQPQIMSBOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-2-3-4-9-15-17-13(11-16(20)18(15)21)10-12-7-5-6-8-14(12)19(17)22/h5-8,11,20-21H,2-4,9-10H2,1H3.
What are the key properties of 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one?
2,3-dihydroxy-1-pentyl-10H-anthracen-9-one has a molecular weight of 296.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-pentyl-10H-anthracen-9-one is sourced from PubChem (CID 70562442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).