ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate

C16H26O5 — CID 19874793

IUPACethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CCCOC2CCCCO2)CCCC1=O
InChIInChI=1S/C16H26O5/c1-2-19-15(18)16(9-5-7-13(16)17)10-6-12-21-14-8-3-4-11-20-14/h14H,2-12H2,1H3
InChIKeyJXHHVCNDFPDGTJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.61
Rot. Bonds7

About ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 19874793) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate
PubChem CID19874793
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C1(CCCOC2CCCCO2)CCCC1=O
InChIInChI=1S/C16H26O5/c1-2-19-15(18)16(9-5-7-13(16)17)10-6-12-21-14-8-3-4-11-20-14/h14H,2-12H2,1H3
InChIKeyJXHHVCNDFPDGTJ-UHFFFAOYSA-N
XLogP2.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate (CID 19874793) is ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C1(CCCOC2CCCCO2)CCCC1=O.
What is the InChIKey of ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is JXHHVCNDFPDGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-2-19-15(18)16(9-5-7-13(16)17)10-6-12-21-14-8-3-4-11-20-14/h14H,2-12H2,1H3.
What are the key properties of ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(oxan-2-yloxy)propyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 19874793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).