1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione

C24H26O8 — CID 102178890

IUPAC1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione
SMILESO=C(CCO)CCOc1ccc(C(=O)C(=O)c2ccc(OCCC(=O)CCO)cc2)cc1
InChIInChI=1S/C24H26O8/c25-13-9-19(27)11-15-31-21-5-1-17(2-6-21)23(29)24(30)18-3-7-22(8-4-18)32-16-12-20(28)10-14-26/h1-8,25-26H,9-16H2
InChIKeyLRNVSSHOHXNVMK-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.19
Rot. Bonds15

About 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione

1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione (PubChem CID 102178890) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione
PubChem CID102178890
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione
SMILESO=C(CCO)CCOc1ccc(C(=O)C(=O)c2ccc(OCCC(=O)CCO)cc2)cc1
InChIInChI=1S/C24H26O8/c25-13-9-19(27)11-15-31-21-5-1-17(2-6-21)23(29)24(30)18-3-7-22(8-4-18)32-16-12-20(28)10-14-26/h1-8,25-26H,9-16H2
InChIKeyLRNVSSHOHXNVMK-UHFFFAOYSA-N
XLogP2.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione (CID 102178890) is 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione is O=C(CCO)CCOc1ccc(C(=O)C(=O)c2ccc(OCCC(=O)CCO)cc2)cc1.
What is the InChIKey of 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione?
The InChIKey is LRNVSSHOHXNVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O8/c25-13-9-19(27)11-15-31-21-5-1-17(2-6-21)23(29)24(30)18-3-7-22(8-4-18)32-16-12-20(28)10-14-26/h1-8,25-26H,9-16H2.
What are the key properties of 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione?
1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione has a molecular weight of 442.46 g/mol, XLogP of 2.19, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-(5-hydroxy-3-oxopentoxy)phenyl]ethane-1,2-dione is sourced from PubChem (CID 102178890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).