2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione

C21H34O3 — CID 58373056

IUPAC2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(C)C1=O
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20(23)17(2)16-19(22)21(18)24-3/h16H,4-15H2,1-3H3
InChIKeyFBTOZEWDAAYZKR-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.69
Rot. Bonds13

About 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione

2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 58373056) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione
PubChem CID58373056
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(C)C1=O
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20(23)17(2)16-19(22)21(18)24-3/h16H,4-15H2,1-3H3
InChIKeyFBTOZEWDAAYZKR-UHFFFAOYSA-N
XLogP5.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.69
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-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione (CID 58373056) is 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCC1=C(OC)C(=O)C=C(C)C1=O.
What is the InChIKey of 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is FBTOZEWDAAYZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20(23)17(2)16-19(22)21(18)24-3/h16H,4-15H2,1-3H3.
What are the key properties of 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 334.50 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-3-tridecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58373056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).