propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate

C13H15ClO5 — CID 91699344

IUPACpropyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
SMILESCCCOC(=O)COCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO5/c1-2-6-18-12(15)8-17-9-13(16)19-11-5-3-4-10(14)7-11/h3-5,7H,2,6,8-9H2,1H3
InChIKeyRXSYAOKEBWMLIF-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.22
Rot. Bonds7

About propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate

propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate (PubChem CID 91699344) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namepropyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
PubChem CID91699344
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Namepropyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
SMILESCCCOC(=O)COCC(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C13H15ClO5/c1-2-6-18-12(15)8-17-9-13(16)19-11-5-3-4-10(14)7-11/h3-5,7H,2,6,8-9H2,1H3
InChIKeyRXSYAOKEBWMLIF-UHFFFAOYSA-N
XLogP2.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate
CID 91699267
(3-chlorophenyl) propyl carbonate
CID 91713194
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
propyl 2-(3-methylphenoxy)acetate
CID 78907736
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
(3-chlorophenyl) 2-(3-acetylphenoxy)acetate
CID 78777152
(3-chlorophenyl) 3-chloro-3-methylbutanoate
CID 15188066

Frequently Asked Questions

What is the IUPAC name of propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
The IUPAC name of propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate (CID 91699344) is propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate is CCCOC(=O)COCC(=O)Oc1cccc(Cl)c1.
What is the InChIKey of propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
The InChIKey is RXSYAOKEBWMLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-2-6-18-12(15)8-17-9-13(16)19-11-5-3-4-10(14)7-11/h3-5,7H,2,6,8-9H2,1H3.
What are the key properties of propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate?
propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate has a molecular weight of 286.71 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[2-(3-chlorophenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91699344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).