ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate

C12H21ClO4 — CID 102263031

IUPACethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate
SMILESCCOC(=O)CC/C=C/COCCOCCCl
InChIInChI=1S/C12H21ClO4/c1-2-17-12(14)6-4-3-5-8-15-10-11-16-9-7-13/h3,5H,2,4,6-11H2,1H3/b5-3+
InChIKeyUWBXFUZOQPZOBG-HWKANZROSA-N
MW264.75 g/mol
LogP2.16
Rot. Bonds11

About ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate

ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate (PubChem CID 102263031) has the molecular formula C12H21ClO4 and a molecular weight of 264.75 g/mol. Its IUPAC name is ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate
PubChem CID102263031
Molecular FormulaC12H21ClO4
Molecular Weight264.75 g/mol
Exact Mass264.11
IUPAC Nameethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate
SMILESCCOC(=O)CC/C=C/COCCOCCCl
InChIInChI=1S/C12H21ClO4/c1-2-17-12(14)6-4-3-5-8-15-10-11-16-9-7-13/h3,5H,2,4,6-11H2,1H3/b5-3+
InChIKeyUWBXFUZOQPZOBG-HWKANZROSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate
CID 134980785
Succinic acid, 2,2-dichloroethyl cis-pent-2-en-1-yl ester
CID 91701785
Succinic acid, 2,2-dichloroethyl cis-hex-2-en-1-yl ester
CID 91701904
ethyl (Z)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate
CID 50901479

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate?
The IUPAC name of ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate (CID 102263031) is ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate.
What is the SMILES notation for ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate?
The canonical SMILES for ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate is CCOC(=O)CC/C=C/COCCOCCCl.
What is the InChIKey of ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate?
The InChIKey is UWBXFUZOQPZOBG-HWKANZROSA-N. The full InChI is InChI=1S/C12H21ClO4/c1-2-17-12(14)6-4-3-5-8-15-10-11-16-9-7-13/h3,5H,2,4,6-11H2,1H3/b5-3+.
What are the key properties of ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate?
ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate has a molecular weight of 264.75 g/mol, XLogP of 2.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[2-(2-chloroethoxy)ethoxy]hex-4-enoate is sourced from PubChem (CID 102263031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).