2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C15H24O4 — CID 141055839

IUPAC2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESO=C1CCCCCCC2OC2OCCC(=O)CCC1
InChIInChI=1S/C15H24O4/c16-12-6-3-1-2-4-9-14-15(19-14)18-11-10-13(17)8-5-7-12/h14-15H,1-11H2
InChIKeyKZVLRFHLYWTLBG-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.78
Rot. Bonds

About 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 141055839) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID141055839
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESO=C1CCCCCCC2OC2OCCC(=O)CCC1
InChIInChI=1S/C15H24O4/c16-12-6-3-1-2-4-9-14-15(19-14)18-11-10-13(17)8-5-7-12/h14-15H,1-11H2
InChIKeyKZVLRFHLYWTLBG-UHFFFAOYSA-N
XLogP2.78
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

17-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 57045117
(5R)-2,6-dioxabicyclo[3.1.0]hexane
CID 174637140
4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 141013628
cyclotricosanone
CID 54375596
cyclododecanone
CID 141308130
oxacyclohexadecan-8-one
CID 168890521
6-hydroxycyclododecan-1-one
CID 130125140
7-hydroxycyclododecan-1-one
CID 130125137
azane;cyclononanone
CID 172719607
cyclohexane;cyclohexanone;sulfane
CID 175236228
cyclononane;cyclononanone;methane;oxolane
CID 158546571
4-(1,3-dioxolan-2-yl)cyclohexan-1-one
CID 59293787

Frequently Asked Questions

What is the IUPAC name of 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 141055839) is 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is O=C1CCCCCCC2OC2OCCC(=O)CCC1.
What is the InChIKey of 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is KZVLRFHLYWTLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c16-12-6-3-1-2-4-9-14-15(19-14)18-11-10-13(17)8-5-7-12/h14-15H,1-11H2.
What are the key properties of 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 268.35 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 141055839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).