(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate

C12H20O5 — CID 58160477

IUPAC(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C12H20O5/c1-3-5-6-9(4-2)11(13)15-7-10-8-16-12(14)17-10/h9-10H,3-8H2,1-2H3
InChIKeyFSEDNYQLUWVAPV-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.28
Rot. Bonds7

About (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate

(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate (PubChem CID 58160477) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
PubChem CID58160477
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC1COC(=O)O1
InChIInChI=1S/C12H20O5/c1-3-5-6-9(4-2)11(13)15-7-10-8-16-12(14)17-10/h9-10H,3-8H2,1-2H3
InChIKeyFSEDNYQLUWVAPV-UHFFFAOYSA-N
XLogP2.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
The IUPAC name of (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate (CID 58160477) is (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate.
What is the SMILES notation for (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
The canonical SMILES for (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate is CCCCC(CC)C(=O)OCC1COC(=O)O1.
What is the InChIKey of (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
The InChIKey is FSEDNYQLUWVAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-5-6-9(4-2)11(13)15-7-10-8-16-12(14)17-10/h9-10H,3-8H2,1-2H3.
What are the key properties of (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate?
(2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate has a molecular weight of 244.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxolan-4-yl)methyl 2-ethylhexanoate is sourced from PubChem (CID 58160477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).