2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione

C22H36O3 — CID 129251937

IUPAC2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCOCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C22H36O3/c1-5-15-25-16-13-11-9-7-6-8-10-12-14-20-19(4)21(23)17(2)18(3)22(20)24/h5-16H2,1-4H3
InChIKeyHIWOSMBXAPYLEM-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.73
Rot. Bonds13

About 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 129251937) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID129251937
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCOCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C22H36O3/c1-5-15-25-16-13-11-9-7-6-8-10-12-14-20-19(4)21(23)17(2)18(3)22(20)24/h5-16H2,1-4H3
InChIKeyHIWOSMBXAPYLEM-UHFFFAOYSA-N
XLogP5.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione (CID 129251937) is 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione is CCCOCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HIWOSMBXAPYLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-15-25-16-13-11-9-7-6-8-10-12-14-20-19(4)21(23)17(2)18(3)22(20)24/h5-16H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.53 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(10-propoxydecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129251937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).