1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione

C21H34O8 — CID 175398471

IUPAC1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
SMILESO=C1CCC(=O)OCCCCO1.O=C1CCCCCCCC(=O)OCCCCO1
InChIInChI=1S/C13H22O4.C8H12O4/c14-12-8-4-2-1-3-5-9-13(15)17-11-7-6-10-16-12;9-7-3-4-8(10)12-6-2-1-5-11-7/h1-11H2;1-6H2
InChIKeyJWXARVGCJDSKHD-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.24
Rot. Bonds

About 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione

1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione (PubChem CID 175398471) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione.

Molecular Properties

Compound Name1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
PubChem CID175398471
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
SMILESO=C1CCC(=O)OCCCCO1.O=C1CCCCCCCC(=O)OCCCCO1
InChIInChI=1S/C13H22O4.C8H12O4/c14-12-8-4-2-1-3-5-9-13(15)17-11-7-6-10-16-12;9-7-3-4-8(10)12-6-2-1-5-11-7/h1-11H2;1-6H2
InChIKeyJWXARVGCJDSKHD-UHFFFAOYSA-N
XLogP3.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 22483454
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Frequently Asked Questions

What is the IUPAC name of 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione?
The IUPAC name of 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione (CID 175398471) is 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione.
What is the SMILES notation for 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione?
The canonical SMILES for 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione is O=C1CCC(=O)OCCCCO1.O=C1CCCCCCCC(=O)OCCCCO1.
What is the InChIKey of 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione?
The InChIKey is JWXARVGCJDSKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.C8H12O4/c14-12-8-4-2-1-3-5-9-13(15)17-11-7-6-10-16-12;9-7-3-4-8(10)12-6-2-1-5-11-7/h1-11H2;1-6H2.
What are the key properties of 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione?
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione has a molecular weight of 414.50 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione is sourced from PubChem (CID 175398471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).