2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

C25H42O3 — CID 156727958

IUPAC2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCC(C)(O)C(C)(C)CCC(C)(C)CCC(C)C)=C(C)C1=O
InChIInChI=1S/C25H42O3/c1-17(2)10-12-23(5,6)14-15-24(7,8)25(9,28)13-11-20-19(4)22(27)18(3)16-21(20)26/h16-17,28H,10-15H2,1-9H3
InChIKeyOCQZEQKLEUCYPH-UHFFFAOYSA-N
MW390.61 g/mol
LogP6.20
Rot. Bonds10

About 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 156727958) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID156727958
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCC(C)(O)C(C)(C)CCC(C)(C)CCC(C)C)=C(C)C1=O
InChIInChI=1S/C25H42O3/c1-17(2)10-12-23(5,6)14-15-24(7,8)25(9,28)13-11-20-19(4)22(27)18(3)16-21(20)26/h16-17,28H,10-15H2,1-9H3
InChIKeyOCQZEQKLEUCYPH-UHFFFAOYSA-N
XLogP6.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 156727958) is 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CCC(C)(O)C(C)(C)CCC(C)(C)CCC(C)C)=C(C)C1=O.
What is the InChIKey of 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OCQZEQKLEUCYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-17(2)10-12-23(5,6)14-15-24(7,8)25(9,28)13-11-20-19(4)22(27)18(3)16-21(20)26/h16-17,28H,10-15H2,1-9H3.
What are the key properties of 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 390.61 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3,4,4,7,7,10-hexamethylundecyl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 156727958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).