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

C19H30O5 — CID 13189515

IUPACethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC2CCCCO2)CC1=O
InChIInChI=1S/C19H30O5/c1-2-22-18(21)10-6-4-3-5-9-15-13-16(14-17(15)20)24-19-11-7-8-12-23-19/h13,16,19H,2-12,14H2,1H3
InChIKeyGKUZIOGBDZUKLA-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.70
Rot. Bonds10

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

ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 13189515) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
PubChem CID13189515
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Nameethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCC1=CC(OC2CCCCO2)CC1=O
InChIInChI=1S/C19H30O5/c1-2-22-18(21)10-6-4-3-5-9-15-13-16(14-17(15)20)24-19-11-7-8-12-23-19/h13,16,19H,2-12,14H2,1H3
InChIKeyGKUZIOGBDZUKLA-UHFFFAOYSA-N
XLogP3.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate (CID 13189515) is ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is CCOC(=O)CCCCCCC1=CC(OC2CCCCO2)CC1=O.
What is the InChIKey of ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is GKUZIOGBDZUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5/c1-2-22-18(21)10-6-4-3-5-9-15-13-16(14-17(15)20)24-19-11-7-8-12-23-19/h13,16,19H,2-12,14H2,1H3.
What are the key properties of ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate?
ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 338.44 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 13189515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).