13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione

C21H34O4 — CID 90796572

IUPAC13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione
SMILESCC1CC=CCC(=O)CCCOCCOCCCC(=O)C=CCCC1
InChIInChI=1S/C21H34O4/c1-19-9-3-2-4-11-20(22)13-7-15-24-17-18-25-16-8-14-21(23)12-6-5-10-19/h4-6,11,19H,2-3,7-10,12-18H2,1H3
InChIKeyJEZRQWMSDWOJCX-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.43
Rot. Bonds

About 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione

13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione (PubChem CID 90796572) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione.

Molecular Properties

Compound Name13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione
PubChem CID90796572
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione
SMILESCC1CC=CCC(=O)CCCOCCOCCCC(=O)C=CCCC1
InChIInChI=1S/C21H34O4/c1-19-9-3-2-4-11-20(22)13-7-15-24-17-18-25-16-8-14-21(23)12-6-5-10-19/h4-6,11,19H,2-3,7-10,12-18H2,1H3
InChIKeyJEZRQWMSDWOJCX-UHFFFAOYSA-N
XLogP4.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9E,14E)-11-methyl-1,4-dioxacyclononadeca-9,14-diene-8,16-dione
CID 10171842
(9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione
CID 10193612
(9E,17E)-1,4-dioxacyclodocosa-9,17-diene-8,19-dione
CID 10308748
1,4-Dioxacyclodocosa-10,17-diene-8,19-dione
CID 90846625
1,4-Dioxacycloicosa-10,15-diene-8,17-dione
CID 90880672
(4-Oxo-3-propylnon-5-enyl) butanoate
CID 91097925
2-[5-Methyl-4-oxo-7-[2-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptylidene]cyclopent-4-ene-1,3-dione
CID 123869751
2-[3-[2-Methyl-1-(2-methyl-5-oxohexan-2-yl)oxypropan-2-yl]oxypropyl]cyclohexa-2,5-diene-1,4-dione
CID 169693028
(9Z,14Z)-11-methyl-1,4-dioxacyclononadeca-9,14-diene-8,16-dione
CID 23567704
(E)-7-methyl-1-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]oct-5-en-4-one
CID 160436334
(E)-7-methyl-1-[2-(3-methyl-2-oxobutoxy)ethoxy]oct-5-en-4-one
CID 160903216

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione?
The IUPAC name of 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione (CID 90796572) is 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione.
What is the SMILES notation for 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione?
The canonical SMILES for 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione is CC1CC=CCC(=O)CCCOCCOCCCC(=O)C=CCCC1.
What is the InChIKey of 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione?
The InChIKey is JEZRQWMSDWOJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-19-9-3-2-4-11-20(22)13-7-15-24-17-18-25-16-8-14-21(23)12-6-5-10-19/h4-6,11,19H,2-3,7-10,12-18H2,1H3.
What are the key properties of 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione?
13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione has a molecular weight of 350.50 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione is sourced from PubChem (CID 90796572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).