ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate

C12H13ClO4 — CID 21218095

IUPACethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)CCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H13ClO4/c1-2-15-12(14)4-3-8-5-10-11(6-9(8)13)17-7-16-10/h5-6H,2-4,7H2,1H3
InChIKeyUXKMADSYLAMHIE-UHFFFAOYSA-N
MW256.68 g/mol
LogP2.56
Rot. Bonds4

About ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate

ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate (PubChem CID 21218095) has the molecular formula C12H13ClO4 and a molecular weight of 256.68 g/mol. Its IUPAC name is ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
PubChem CID21218095
Molecular FormulaC12H13ClO4
Molecular Weight256.68 g/mol
Exact Mass256.05
IUPAC Nameethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)CCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H13ClO4/c1-2-15-12(14)4-3-8-5-10-11(6-9(8)13)17-7-16-10/h5-6H,2-4,7H2,1H3
InChIKeyUXKMADSYLAMHIE-UHFFFAOYSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate (CID 21218095) is ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate is CCOC(=O)CCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is UXKMADSYLAMHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-2-15-12(14)4-3-8-5-10-11(6-9(8)13)17-7-16-10/h5-6H,2-4,7H2,1H3.
What are the key properties of ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate?
ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 256.68 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-chloro-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 21218095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).