ethyl 3-hexyl-5-oxooxolane-2-carboxylate

C13H22O4 — CID 101422835

IUPACethyl 3-hexyl-5-oxooxolane-2-carboxylate
SMILESCCCCCCC1CC(=O)OC1C(=O)OCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-10-9-11(14)17-12(10)13(15)16-4-2/h10,12H,3-9H2,1-2H3
InChIKeyRIJYFLKOJOBWQE-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds7

About ethyl 3-hexyl-5-oxooxolane-2-carboxylate

ethyl 3-hexyl-5-oxooxolane-2-carboxylate (PubChem CID 101422835) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 3-hexyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hexyl-5-oxooxolane-2-carboxylate
PubChem CID101422835
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 3-hexyl-5-oxooxolane-2-carboxylate
SMILESCCCCCCC1CC(=O)OC1C(=O)OCC
InChIInChI=1S/C13H22O4/c1-3-5-6-7-8-10-9-11(14)17-12(10)13(15)16-4-2/h10,12H,3-9H2,1-2H3
InChIKeyRIJYFLKOJOBWQE-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-hexyl-5-oxooxolane-2-carboxylate?
The IUPAC name of ethyl 3-hexyl-5-oxooxolane-2-carboxylate (CID 101422835) is ethyl 3-hexyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-hexyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl 3-hexyl-5-oxooxolane-2-carboxylate is CCCCCCC1CC(=O)OC1C(=O)OCC.
What is the InChIKey of ethyl 3-hexyl-5-oxooxolane-2-carboxylate?
The InChIKey is RIJYFLKOJOBWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-7-8-10-9-11(14)17-12(10)13(15)16-4-2/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 3-hexyl-5-oxooxolane-2-carboxylate?
ethyl 3-hexyl-5-oxooxolane-2-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hexyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 101422835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).