ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate

C13H13ClO4 — CID 170796298

IUPACethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H13ClO4/c1-2-16-13(15)5-3-4-9-6-11-12(7-10(9)14)18-8-17-11/h3-4,6-7H,2,5,8H2,1H3
InChIKeyYFGOQIQZLFMRMG-UHFFFAOYSA-N
MW268.70 g/mol
LogP3.04
Rot. Bonds4

About ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate

ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate (PubChem CID 170796298) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
PubChem CID170796298
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H13ClO4/c1-2-16-13(15)5-3-4-9-6-11-12(7-10(9)14)18-8-17-11/h3-4,6-7H,2,5,8H2,1H3
InChIKeyYFGOQIQZLFMRMG-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate?
The IUPAC name of ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate (CID 170796298) is ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate is CCOC(=O)CC=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate?
The InChIKey is YFGOQIQZLFMRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-2-16-13(15)5-3-4-9-6-11-12(7-10(9)14)18-8-17-11/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate?
ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate has a molecular weight of 268.70 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate is sourced from PubChem (CID 170796298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).