ethyl 2-(oxan-3-yl)acetate

C9H16O3 — CID 13429400

IUPACethyl 2-(oxan-3-yl)acetate
SMILESCCOC(=O)CC1CCCOC1
InChIInChI=1S/C9H16O3/c1-2-12-9(10)6-8-4-3-5-11-7-8/h8H,2-7H2,1H3
InChIKeyLRAJLFPMMAAUDI-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.37
Rot. Bonds3

About ethyl 2-(oxan-3-yl)acetate

ethyl 2-(oxan-3-yl)acetate (PubChem CID 13429400) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-(oxan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(oxan-3-yl)acetate
PubChem CID13429400
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-(oxan-3-yl)acetate
SMILESCCOC(=O)CC1CCCOC1
InChIInChI=1S/C9H16O3/c1-2-12-9(10)6-8-4-3-5-11-7-8/h8H,2-7H2,1H3
InChIKeyLRAJLFPMMAAUDI-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxan-3-yl)acetate?
The IUPAC name of ethyl 2-(oxan-3-yl)acetate (CID 13429400) is ethyl 2-(oxan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(oxan-3-yl)acetate?
The canonical SMILES for ethyl 2-(oxan-3-yl)acetate is CCOC(=O)CC1CCCOC1.
What is the InChIKey of ethyl 2-(oxan-3-yl)acetate?
The InChIKey is LRAJLFPMMAAUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-12-9(10)6-8-4-3-5-11-7-8/h8H,2-7H2,1H3.
What are the key properties of ethyl 2-(oxan-3-yl)acetate?
ethyl 2-(oxan-3-yl)acetate has a molecular weight of 172.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxan-3-yl)acetate is sourced from PubChem (CID 13429400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).