4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione

C20H22O8 — CID 132550392

IUPAC4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(O)CCC1=CC(=O)C(=O)C(C2=C(CCC(C)O)C(O)=CC(=O)C2=O)=C1O
InChIInChI=1S/C20H22O8/c1-9(21)3-5-11-7-14(24)20(28)17(18(11)26)16-12(6-4-10(2)22)13(23)8-15(25)19(16)27/h7-10,21-23,26H,3-6H2,1-2H3
InChIKeyYHNXNFUIRJSQAB-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.09
Rot. Bonds7

About 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione

4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 132550392) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione
PubChem CID132550392
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(O)CCC1=CC(=O)C(=O)C(C2=C(CCC(C)O)C(O)=CC(=O)C2=O)=C1O
InChIInChI=1S/C20H22O8/c1-9(21)3-5-11-7-14(24)20(28)17(18(11)26)16-12(6-4-10(2)22)13(23)8-15(25)19(16)27/h7-10,21-23,26H,3-6H2,1-2H3
InChIKeyYHNXNFUIRJSQAB-UHFFFAOYSA-N
XLogP1.09
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione (CID 132550392) is 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione is CC(O)CCC1=CC(=O)C(=O)C(C2=C(CCC(C)O)C(O)=CC(=O)C2=O)=C1O.
What is the InChIKey of 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is YHNXNFUIRJSQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-9(21)3-5-11-7-14(24)20(28)17(18(11)26)16-12(6-4-10(2)22)13(23)8-15(25)19(16)27/h7-10,21-23,26H,3-6H2,1-2H3.
What are the key properties of 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione?
4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 390.39 g/mol, XLogP of 1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(3-hydroxybutyl)-3-[3-hydroxy-2-(3-hydroxybutyl)-5,6-dioxocyclohexa-1,3-dien-1-yl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 132550392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).