6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one

C11H16O5 — CID 91080964

IUPAC6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one
SMILESO=C1CCCCC(C2COCCOC2=O)O1
InChIInChI=1S/C11H16O5/c12-10-4-2-1-3-9(16-10)8-7-14-5-6-15-11(8)13/h8-9H,1-7H2
InChIKeyOSRDQTXRLGHCAN-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.66
Rot. Bonds1

About 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one

6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one (PubChem CID 91080964) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one.

Molecular Properties

Compound Name6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one
PubChem CID91080964
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one
SMILESO=C1CCCCC(C2COCCOC2=O)O1
InChIInChI=1S/C11H16O5/c12-10-4-2-1-3-9(16-10)8-7-14-5-6-15-11(8)13/h8-9H,1-7H2
InChIKeyOSRDQTXRLGHCAN-UHFFFAOYSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
The IUPAC name of 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one (CID 91080964) is 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one.
What is the SMILES notation for 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
The canonical SMILES for 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one is O=C1CCCCC(C2COCCOC2=O)O1.
What is the InChIKey of 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
The InChIKey is OSRDQTXRLGHCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c12-10-4-2-1-3-9(16-10)8-7-14-5-6-15-11(8)13/h8-9H,1-7H2.
What are the key properties of 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one?
6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one has a molecular weight of 228.24 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-oxooxepan-2-yl)-1,4-dioxepan-5-one is sourced from PubChem (CID 91080964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).