(3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone

C16H20O6 — CID 5372417

IUPAC(3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
SMILESCC1CCC(=O)/C=C/C(=O)OC(C)CCC(=O)/C=C/C(=O)O1
InChIInChI=1S/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyPJHRIHGUXQTQLU-FIFLTTCUSA-N
MW308.33 g/mol
LogP1.67
Rot. Bonds

About (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone

(3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone (PubChem CID 5372417) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone.

Molecular Properties

Compound Name(3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
PubChem CID5372417
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
SMILESCC1CCC(=O)/C=C/C(=O)OC(C)CCC(=O)/C=C/C(=O)O1
InChIInChI=1S/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyPJHRIHGUXQTQLU-FIFLTTCUSA-N
XLogP1.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone?
The IUPAC name of (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone (CID 5372417) is (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone.
What is the SMILES notation for (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone?
The canonical SMILES for (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone is CC1CCC(=O)/C=C/C(=O)OC(C)CCC(=O)/C=C/C(=O)O1.
What is the InChIKey of (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone?
The InChIKey is PJHRIHGUXQTQLU-FIFLTTCUSA-N. The full InChI is InChI=1S/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3/b9-7+,10-8+.
What are the key properties of (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone?
(3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone has a molecular weight of 308.33 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,11E)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone is sourced from PubChem (CID 5372417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).