2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C21H34O4 — CID 71583322

IUPAC2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C21H34O4/c1-15-16(18(23)20(25-6)19(24-5)17(15)22)13-11-9-7-8-10-12-14-21(2,3)4/h7-14H2,1-6H3
InChIKeyXYLMITVPPAELJI-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.13
Rot. Bonds10

About 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71583322) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID71583322
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCCCCCC(C)(C)C)=C(C)C1=O
InChIInChI=1S/C21H34O4/c1-15-16(18(23)20(25-6)19(24-5)17(15)22)13-11-9-7-8-10-12-14-21(2,3)4/h7-14H2,1-6H3
InChIKeyXYLMITVPPAELJI-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 71583322) is 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCCCCCC(C)(C)C)=C(C)C1=O.
What is the InChIKey of 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XYLMITVPPAELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-15-16(18(23)20(25-6)19(24-5)17(15)22)13-11-9-7-8-10-12-14-21(2,3)4/h7-14H2,1-6H3.
What are the key properties of 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 350.50 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71583322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).