4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione

C21H34O4 — CID 118734021

IUPAC4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(24-2)21(17)25-3/h16H,4-15H2,1-3H3
InChIKeyKQGIRFCMSFIIJY-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.27
Rot. Bonds14

About 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione

4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione (PubChem CID 118734021) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione
PubChem CID118734021
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(24-2)21(17)25-3/h16H,4-15H2,1-3H3
InChIKeyKQGIRFCMSFIIJY-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione (CID 118734021) is 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O.
What is the InChIKey of 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is KQGIRFCMSFIIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(24-2)21(17)25-3/h16H,4-15H2,1-3H3.
What are the key properties of 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione?
4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 350.50 g/mol, XLogP of 5.27, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-3-tridecylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).