2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione

C22H34O4 — CID 45268751

IUPAC2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(OC)C(=O)C(CCCCCCCCCCC(C)=O)=C(C)C1=O
InChIInChI=1S/C22H34O4/c1-5-18-20(24)17(3)19(21(25)22(18)26-4)15-13-11-9-7-6-8-10-12-14-16(2)23/h5-15H2,1-4H3
InChIKeyYLBJAESVCGODNW-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.26
Rot. Bonds13

About 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione

2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 45268751) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID45268751
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC1=C(OC)C(=O)C(CCCCCCCCCCC(C)=O)=C(C)C1=O
InChIInChI=1S/C22H34O4/c1-5-18-20(24)17(3)19(21(25)22(18)26-4)15-13-11-9-7-6-8-10-12-14-16(2)23/h5-15H2,1-4H3
InChIKeyYLBJAESVCGODNW-UHFFFAOYSA-N
XLogP5.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.26
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-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione (CID 45268751) is 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione is CCC1=C(OC)C(=O)C(CCCCCCCCCCC(C)=O)=C(C)C1=O.
What is the InChIKey of 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is YLBJAESVCGODNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-5-18-20(24)17(3)19(21(25)22(18)26-4)15-13-11-9-7-6-8-10-12-14-16(2)23/h5-15H2,1-4H3.
What are the key properties of 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione?
2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 362.51 g/mol, XLogP of 5.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methoxy-6-methyl-5-(11-oxododecyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 45268751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).