ethyl 3-(oxan-3-yl)-3-oxopropanoate

C10H16O4 — CID 65333416

IUPACethyl 3-(oxan-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCCOC1
InChIInChI=1S/C10H16O4/c1-2-14-10(12)6-9(11)8-4-3-5-13-7-8/h8H,2-7H2,1H3
InChIKeyPLYUNVCCQOPPQC-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.94
Rot. Bonds4

About ethyl 3-(oxan-3-yl)-3-oxopropanoate

ethyl 3-(oxan-3-yl)-3-oxopropanoate (PubChem CID 65333416) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 3-(oxan-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(oxan-3-yl)-3-oxopropanoate
PubChem CID65333416
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 3-(oxan-3-yl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1CCCOC1
InChIInChI=1S/C10H16O4/c1-2-14-10(12)6-9(11)8-4-3-5-13-7-8/h8H,2-7H2,1H3
InChIKeyPLYUNVCCQOPPQC-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.94
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 ethyl 3-(oxan-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(oxan-3-yl)-3-oxopropanoate (CID 65333416) is ethyl 3-(oxan-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(oxan-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(oxan-3-yl)-3-oxopropanoate is CCOC(=O)CC(=O)C1CCCOC1.
What is the InChIKey of ethyl 3-(oxan-3-yl)-3-oxopropanoate?
The InChIKey is PLYUNVCCQOPPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-2-14-10(12)6-9(11)8-4-3-5-13-7-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 3-(oxan-3-yl)-3-oxopropanoate?
ethyl 3-(oxan-3-yl)-3-oxopropanoate has a molecular weight of 200.23 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(oxan-3-yl)-3-oxopropanoate is sourced from PubChem (CID 65333416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).