1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate

C18H24O10 — CID 160601981

IUPAC1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate
SMILESCCC(=O)OC(C)c1oc(=O)oc1C.CCC(=O)OC(C)c1oc(=O)oc1C
InChIInChI=1S/2C9H12O5/c2*1-4-7(10)12-5(2)8-6(3)13-9(11)14-8/h2*5H,4H2,1-3H3
InChIKeyREJWCTLJGOTLHS-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.11
Rot. Bonds6

About 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate

1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate (PubChem CID 160601981) has the molecular formula C18H24O10 and a molecular weight of 400.38 g/mol. Its IUPAC name is 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate.

Molecular Properties

Compound Name1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate
PubChem CID160601981
Molecular FormulaC18H24O10
Molecular Weight400.38 g/mol
Exact Mass400.14
IUPAC Name1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate
SMILESCCC(=O)OC(C)c1oc(=O)oc1C.CCC(=O)OC(C)c1oc(=O)oc1C
InChIInChI=1S/2C9H12O5/c2*1-4-7(10)12-5(2)8-6(3)13-9(11)14-8/h2*5H,4H2,1-3H3
InChIKeyREJWCTLJGOTLHS-UHFFFAOYSA-N
XLogP3.11
TPSA139.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate?
The IUPAC name of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate (CID 160601981) is 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate.
What is the SMILES notation for 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate?
The canonical SMILES for 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate is CCC(=O)OC(C)c1oc(=O)oc1C.CCC(=O)OC(C)c1oc(=O)oc1C.
What is the InChIKey of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate?
The InChIKey is REJWCTLJGOTLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O5/c2*1-4-7(10)12-5(2)8-6(3)13-9(11)14-8/h2*5H,4H2,1-3H3.
What are the key properties of 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate?
1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate has a molecular weight of 400.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate is sourced from PubChem (CID 160601981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).