oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

C22H34O6 — CID 13046278

IUPACoxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESO=C(CCCCCCC1=CC(OC2CCCCO2)CC1=O)OC1CCCCO1
InChIInChI=1S/C22H34O6/c23-19-16-18(27-21-11-5-7-13-25-21)15-17(19)9-3-1-2-4-10-20(24)28-22-12-6-8-14-26-22/h15,18,21-22H,1-14,16H2
InChIKeyDWOLJBSYXXMFJC-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.21
Rot. Bonds10

About oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate

oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 13046278) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Nameoxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID13046278
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Nameoxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESO=C(CCCCCCC1=CC(OC2CCCCO2)CC1=O)OC1CCCCO1
InChIInChI=1S/C22H34O6/c23-19-16-18(27-21-11-5-7-13-25-21)15-17(19)9-3-1-2-4-10-20(24)28-22-12-6-8-14-26-22/h15,18,21-22H,1-14,16H2
InChIKeyDWOLJBSYXXMFJC-UHFFFAOYSA-N
XLogP4.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (CID 13046278) is oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is O=C(CCCCCCC1=CC(OC2CCCCO2)CC1=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is DWOLJBSYXXMFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c23-19-16-18(27-21-11-5-7-13-25-21)15-17(19)9-3-1-2-4-10-20(24)28-22-12-6-8-14-26-22/h15,18,21-22H,1-14,16H2.
What are the key properties of oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 394.51 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 13046278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).