(9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione

C21H34O4 — CID 10193612

IUPAC(9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione
SMILESCC1CC/C=C/C(=O)CCCOCCOCCCC(=O)/C=C/CCC1
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/h4,6,11-12,19H,2-3,5,7-10,13-18H2,1H3/b11-4+,12-6+
InChIKeyRVAUITSMKVWWOK-RYYWOMKVSA-N
MW350.50 g/mol
LogP4.43
Rot. Bonds

About (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione

(9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione (PubChem CID 10193612) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione.

Molecular Properties

Compound Name(9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione
PubChem CID10193612
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione
SMILESCC1CC/C=C/C(=O)CCCOCCOCCCC(=O)/C=C/CCC1
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/h4,6,11-12,19H,2-3,5,7-10,13-18H2,1H3/b11-4+,12-6+
InChIKeyRVAUITSMKVWWOK-RYYWOMKVSA-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

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Related Compounds

(9E,14E)-11-methyl-1,4-dioxacyclononadeca-9,14-diene-8,16-dione
CID 10171842
(9E,17E)-1,4-dioxacyclodocosa-9,17-diene-8,19-dione
CID 10308748
13-Methyl-1,4-dioxacyclodocosa-10,17-diene-8,19-dione
CID 90796572
1,4-Dioxacyclodocosa-10,17-diene-8,19-dione
CID 90846625
(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 (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione?
The IUPAC name of (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione (CID 10193612) is (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione.
What is the SMILES notation for (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione?
The canonical SMILES for (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione is CC1CC/C=C/C(=O)CCCOCCOCCCC(=O)/C=C/CCC1.
What is the InChIKey of (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione?
The InChIKey is RVAUITSMKVWWOK-RYYWOMKVSA-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/h4,6,11-12,19H,2-3,5,7-10,13-18H2,1H3/b11-4+,12-6+.
What are the key properties of (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione?
(9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-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 (9E,17E)-13-methyl-1,4-dioxacyclodocosa-9,17-diene-8,19-dione is sourced from PubChem (CID 10193612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).