11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione

C18H28O4 — CID 91364995

IUPAC11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione
SMILESCC1=CCC(=O)CCCOCCOCCCC(=O)CC=CC1
InChIInChI=1S/C18H28O4/c1-16-6-2-3-7-17(19)8-4-12-21-14-15-22-13-5-9-18(20)11-10-16/h2-3,10H,4-9,11-15H2,1H3
InChIKeyNPJNELBCLMOYOK-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.40
Rot. Bonds

About 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione

11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione (PubChem CID 91364995) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione.

Molecular Properties

Compound Name11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione
PubChem CID91364995
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione
SMILESCC1=CCC(=O)CCCOCCOCCCC(=O)CC=CC1
InChIInChI=1S/C18H28O4/c1-16-6-2-3-7-17(19)8-4-12-21-14-15-22-13-5-9-18(20)11-10-16/h2-3,10H,4-9,11-15H2,1H3
InChIKeyNPJNELBCLMOYOK-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.40
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,15E)-1,4-dioxacycloicosa-9,15-diene-8,17-dione
CID 10193184
1,4-Dioxacyclodocosa-10,17-diene-8,19-dione
CID 90846625
1,4-Dioxacycloicosa-10,15-diene-8,17-dione
CID 90880672
1,4-Dioxacyclononadeca-10,13-diene-8,16-dione
CID 91346795
5-Oct-6-enoxypentan-2-one
CID 176380927

Frequently Asked Questions

What is the IUPAC name of 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione?
The IUPAC name of 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione (CID 91364995) is 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione.
What is the SMILES notation for 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione?
The canonical SMILES for 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione is CC1=CCC(=O)CCCOCCOCCCC(=O)CC=CC1.
What is the InChIKey of 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione?
The InChIKey is NPJNELBCLMOYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-16-6-2-3-7-17(19)8-4-12-21-14-15-22-13-5-9-18(20)11-10-16/h2-3,10H,4-9,11-15H2,1H3.
What are the key properties of 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione?
11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione has a molecular weight of 308.42 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-1,4-dioxacyclononadeca-10,13-diene-8,16-dione is sourced from PubChem (CID 91364995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).