2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C21H34O3 — CID 129251932

IUPAC2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCOCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C21H34O3/c1-5-24-15-13-11-9-7-6-8-10-12-14-19-18(4)20(22)16(2)17(3)21(19)23/h5-15H2,1-4H3
InChIKeyAMGPATPVLWSZQB-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.34
Rot. Bonds12

About 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 129251932) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID129251932
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCOCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C21H34O3/c1-5-24-15-13-11-9-7-6-8-10-12-14-19-18(4)20(22)16(2)17(3)21(19)23/h5-15H2,1-4H3
InChIKeyAMGPATPVLWSZQB-UHFFFAOYSA-N
XLogP5.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.34
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-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 129251932) is 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CCOCCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is AMGPATPVLWSZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-5-24-15-13-11-9-7-6-8-10-12-14-19-18(4)20(22)16(2)17(3)21(19)23/h5-15H2,1-4H3.
What are the key properties of 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.50 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-ethoxydecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129251932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).