ethyl 2-oxo-6-pentyloxane-3-carboxylate

C13H22O4 — CID 135072464

IUPACethyl 2-oxo-6-pentyloxane-3-carboxylate
SMILESCCCCCC1CCC(C(=O)OCC)C(=O)O1
InChIInChI=1S/C13H22O4/c1-3-5-6-7-10-8-9-11(13(15)17-10)12(14)16-4-2/h10-11H,3-9H2,1-2H3
InChIKeyOJVNJTKHGODREI-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds6

About ethyl 2-oxo-6-pentyloxane-3-carboxylate

ethyl 2-oxo-6-pentyloxane-3-carboxylate (PubChem CID 135072464) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-oxo-6-pentyloxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-pentyloxane-3-carboxylate
PubChem CID135072464
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-oxo-6-pentyloxane-3-carboxylate
SMILESCCCCCC1CCC(C(=O)OCC)C(=O)O1
InChIInChI=1S/C13H22O4/c1-3-5-6-7-10-8-9-11(13(15)17-10)12(14)16-4-2/h10-11H,3-9H2,1-2H3
InChIKeyOJVNJTKHGODREI-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-pentyloxane-3-carboxylate?
The IUPAC name of ethyl 2-oxo-6-pentyloxane-3-carboxylate (CID 135072464) is ethyl 2-oxo-6-pentyloxane-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-pentyloxane-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-pentyloxane-3-carboxylate is CCCCCC1CCC(C(=O)OCC)C(=O)O1.
What is the InChIKey of ethyl 2-oxo-6-pentyloxane-3-carboxylate?
The InChIKey is OJVNJTKHGODREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-6-7-10-8-9-11(13(15)17-10)12(14)16-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-oxo-6-pentyloxane-3-carboxylate?
ethyl 2-oxo-6-pentyloxane-3-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-pentyloxane-3-carboxylate is sourced from PubChem (CID 135072464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).