propyl 4-oxooxane-3-carboxylate

C9H14O4 — CID 11095308

IUPACpropyl 4-oxooxane-3-carboxylate
SMILESCCCOC(=O)C1COCCC1=O
InChIInChI=1S/C9H14O4/c1-2-4-13-9(11)7-6-12-5-3-8(7)10/h7H,2-6H2,1H3
InChIKeyZGVZEUPUZBVYGH-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.55
Rot. Bonds3

About propyl 4-oxooxane-3-carboxylate

propyl 4-oxooxane-3-carboxylate (PubChem CID 11095308) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is propyl 4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-oxooxane-3-carboxylate
PubChem CID11095308
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namepropyl 4-oxooxane-3-carboxylate
SMILESCCCOC(=O)C1COCCC1=O
InChIInChI=1S/C9H14O4/c1-2-4-13-9(11)7-6-12-5-3-8(7)10/h7H,2-6H2,1H3
InChIKeyZGVZEUPUZBVYGH-UHFFFAOYSA-N
XLogP0.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-oxooxane-3-carboxylate?
The IUPAC name of propyl 4-oxooxane-3-carboxylate (CID 11095308) is propyl 4-oxooxane-3-carboxylate.
What is the SMILES notation for propyl 4-oxooxane-3-carboxylate?
The canonical SMILES for propyl 4-oxooxane-3-carboxylate is CCCOC(=O)C1COCCC1=O.
What is the InChIKey of propyl 4-oxooxane-3-carboxylate?
The InChIKey is ZGVZEUPUZBVYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-4-13-9(11)7-6-12-5-3-8(7)10/h7H,2-6H2,1H3.
What are the key properties of propyl 4-oxooxane-3-carboxylate?
propyl 4-oxooxane-3-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxooxane-3-carboxylate is sourced from PubChem (CID 11095308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).