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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Related Compounds

CID 15797
CID 15797
CID 3747
CID 3747
CID 114829
CID 114829
CID 8569
CID 8569
CID 5281617
CID 5281617
CID 5280442
CID 5280442
CID 639665
CID 639665
CID 10337211
CID 10337211
CID 5282073
CID 5282073
CID 641818
CID 641818
CID 165506
CID 165506
CID 5355469
CID 5355469

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).