ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate

C20H32O9 — CID 165099680

IUPACethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
SMILESCCOC(=O)CC1CC(=O)CCO1.CCOC(=O)CC1CC2(CCO1)OCCO2
InChIInChI=1S/C11H18O5.C9H14O4/c1-2-13-10(12)7-9-8-11(3-4-14-9)15-5-6-16-11;1-2-12-9(11)6-8-5-7(10)3-4-13-8/h9H,2-8H2,1H3;8H,2-6H2,1H3
InChIKeyYCOFNLIHCLCCBI-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate

ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate (PubChem CID 165099680) has the molecular formula C20H32O9 and a molecular weight of 416.47 g/mol. Its IUPAC name is ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
PubChem CID165099680
Molecular FormulaC20H32O9
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Nameethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate
SMILESCCOC(=O)CC1CC(=O)CCO1.CCOC(=O)CC1CC2(CCO1)OCCO2
InChIInChI=1S/C11H18O5.C9H14O4/c1-2-13-10(12)7-9-8-11(3-4-14-9)15-5-6-16-11;1-2-12-9(11)6-8-5-7(10)3-4-13-8/h9H,2-8H2,1H3;8H,2-6H2,1H3
InChIKeyYCOFNLIHCLCCBI-UHFFFAOYSA-N
XLogP1.55
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The IUPAC name of ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate (CID 165099680) is ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate is CCOC(=O)CC1CC(=O)CCO1.CCOC(=O)CC1CC2(CCO1)OCCO2.
What is the InChIKey of ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
The InChIKey is YCOFNLIHCLCCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5.C9H14O4/c1-2-13-10(12)7-9-8-11(3-4-14-9)15-5-6-16-11;1-2-12-9(11)6-8-5-7(10)3-4-13-8/h9H,2-8H2,1H3;8H,2-6H2,1H3.
What are the key properties of ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate?
ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate has a molecular weight of 416.47 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxooxan-2-yl)acetate;ethyl 2-(1,4,8-trioxaspiro[4.5]decan-7-yl)acetate is sourced from PubChem (CID 165099680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).