4-decoxy-1,2-dihydroxyanthracene-9,10-dione

C24H28O5 — CID 134215182

IUPAC4-decoxy-1,2-dihydroxyanthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H28O5/c1-2-3-4-5-6-7-8-11-14-29-19-15-18(25)24(28)21-20(19)22(26)16-12-9-10-13-17(16)23(21)27/h9-10,12-13,15,25,28H,2-8,11,14H2,1H3
InChIKeyHYQGMRXVVFGCSN-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.39
Rot. Bonds10

About 4-decoxy-1,2-dihydroxyanthracene-9,10-dione

4-decoxy-1,2-dihydroxyanthracene-9,10-dione (PubChem CID 134215182) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-decoxy-1,2-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name4-decoxy-1,2-dihydroxyanthracene-9,10-dione
PubChem CID134215182
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name4-decoxy-1,2-dihydroxyanthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H28O5/c1-2-3-4-5-6-7-8-11-14-29-19-15-18(25)24(28)21-20(19)22(26)16-12-9-10-13-17(16)23(21)27/h9-10,12-13,15,25,28H,2-8,11,14H2,1H3
InChIKeyHYQGMRXVVFGCSN-UHFFFAOYSA-N
XLogP5.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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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Related Compounds

4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
CID 53241264
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
CID 53241461
1-hydroxy-4-propoxy-2-propylanthracene-9,10-dione
CID 102574994
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
1,4,5,8-tetradodecoxyanthracene-9,10-dione
CID 10056702
2-tridecoxyphenol
CID 67178320
1,4-dihydroxy-2-(octylamino)anthracene-9,10-dione
CID 12678915
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
3-tetradecoxybenzene-1,2-diol
CID 152769078
1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione
CID 54131296

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-1,2-dihydroxyanthracene-9,10-dione?
The IUPAC name of 4-decoxy-1,2-dihydroxyanthracene-9,10-dione (CID 134215182) is 4-decoxy-1,2-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 4-decoxy-1,2-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 4-decoxy-1,2-dihydroxyanthracene-9,10-dione is CCCCCCCCCCOc1cc(O)c(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-decoxy-1,2-dihydroxyanthracene-9,10-dione?
The InChIKey is HYQGMRXVVFGCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-2-3-4-5-6-7-8-11-14-29-19-15-18(25)24(28)21-20(19)22(26)16-12-9-10-13-17(16)23(21)27/h9-10,12-13,15,25,28H,2-8,11,14H2,1H3.
What are the key properties of 4-decoxy-1,2-dihydroxyanthracene-9,10-dione?
4-decoxy-1,2-dihydroxyanthracene-9,10-dione has a molecular weight of 396.48 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-1,2-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 134215182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).