2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione

C20H32O3 — CID 129252025

IUPAC2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCOCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H32O3/c1-5-13-23-14-11-9-7-6-8-10-12-18-17(4)19(21)15(2)16(3)20(18)22/h5-14H2,1-4H3
InChIKeyAABKSEDGIQECQL-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.95
Rot. Bonds11

About 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 129252025) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID129252025
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCOCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H32O3/c1-5-13-23-14-11-9-7-6-8-10-12-18-17(4)19(21)15(2)16(3)20(18)22/h5-14H2,1-4H3
InChIKeyAABKSEDGIQECQL-UHFFFAOYSA-N
XLogP4.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.95
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-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione (CID 129252025) is 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione is CCCOCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AABKSEDGIQECQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-13-23-14-11-9-7-6-8-10-12-18-17(4)19(21)15(2)16(3)20(18)22/h5-14H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 320.47 g/mol, XLogP of 4.95, 11 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-(8-propoxyoctyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129252025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).