2-chloroethyl 3-propanoyloxypropanoate

C8H13ClO4 — CID 173277422

IUPAC2-chloroethyl 3-propanoyloxypropanoate
SMILESCCC(=O)OCCC(=O)OCCCl
InChIInChI=1S/C8H13ClO4/c1-2-7(10)12-5-3-8(11)13-6-4-9/h2-6H2,1H3
InChIKeyJEYPOCPPHOPMKZ-UHFFFAOYSA-N
MW208.64 g/mol
LogP1.11
Rot. Bonds6

About 2-chloroethyl 3-propanoyloxypropanoate

2-chloroethyl 3-propanoyloxypropanoate (PubChem CID 173277422) has the molecular formula C8H13ClO4 and a molecular weight of 208.64 g/mol. Its IUPAC name is 2-chloroethyl 3-propanoyloxypropanoate.

Molecular Properties

Compound Name2-chloroethyl 3-propanoyloxypropanoate
PubChem CID173277422
Molecular FormulaC8H13ClO4
Molecular Weight208.64 g/mol
Exact Mass208.05
IUPAC Name2-chloroethyl 3-propanoyloxypropanoate
SMILESCCC(=O)OCCC(=O)OCCCl
InChIInChI=1S/C8H13ClO4/c1-2-7(10)12-5-3-8(11)13-6-4-9/h2-6H2,1H3
InChIKeyJEYPOCPPHOPMKZ-UHFFFAOYSA-N
XLogP1.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroethoxy)ethyl propanoate
CID 5092973
2-chloroethyl heptadecanoate
CID 527774
(3-amino-3-oxopropyl) propanoate
CID 54518941
methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
CID 160585097
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
14-propanoyloxytetradecyl propanoate
CID 100931915
2-chloroethyl 2-hydroxyacetate
CID 10034696
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
2-aminoethyl propanoate;zinc
CID 175266115
2-tellanylethyl propanoate
CID 174440561
hexyl 3-chloropropanoate
CID 522094
2-chloroethyl 3-(4-chlorophenoxy)propanoate
CID 86256389

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 3-propanoyloxypropanoate?
The IUPAC name of 2-chloroethyl 3-propanoyloxypropanoate (CID 173277422) is 2-chloroethyl 3-propanoyloxypropanoate.
What is the SMILES notation for 2-chloroethyl 3-propanoyloxypropanoate?
The canonical SMILES for 2-chloroethyl 3-propanoyloxypropanoate is CCC(=O)OCCC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 3-propanoyloxypropanoate?
The InChIKey is JEYPOCPPHOPMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4/c1-2-7(10)12-5-3-8(11)13-6-4-9/h2-6H2,1H3.
What are the key properties of 2-chloroethyl 3-propanoyloxypropanoate?
2-chloroethyl 3-propanoyloxypropanoate has a molecular weight of 208.64 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 3-propanoyloxypropanoate is sourced from PubChem (CID 173277422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).