ethyl (E)-3,4-dichlorobut-3-enoate

C6H8Cl2O2 — CID 165347749

IUPACethyl (E)-3,4-dichlorobut-3-enoate
SMILESCCOC(=O)C/C(Cl)=C\Cl
InChIInChI=1S/C6H8Cl2O2/c1-2-10-6(9)3-5(8)4-7/h4H,2-3H2,1H3/b5-4+
InChIKeyCFFOCEHVBXVLQF-SNAWJCMRSA-N
MW183.03 g/mol
LogP2.26
Rot. Bonds3

About ethyl (E)-3,4-dichlorobut-3-enoate

ethyl (E)-3,4-dichlorobut-3-enoate (PubChem CID 165347749) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is ethyl (E)-3,4-dichlorobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-3,4-dichlorobut-3-enoate
PubChem CID165347749
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Nameethyl (E)-3,4-dichlorobut-3-enoate
SMILESCCOC(=O)C/C(Cl)=C\Cl
InChIInChI=1S/C6H8Cl2O2/c1-2-10-6(9)3-5(8)4-7/h4H,2-3H2,1H3/b5-4+
InChIKeyCFFOCEHVBXVLQF-SNAWJCMRSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3,4-dichlorobut-3-enoate?
The IUPAC name of ethyl (E)-3,4-dichlorobut-3-enoate (CID 165347749) is ethyl (E)-3,4-dichlorobut-3-enoate.
What is the SMILES notation for ethyl (E)-3,4-dichlorobut-3-enoate?
The canonical SMILES for ethyl (E)-3,4-dichlorobut-3-enoate is CCOC(=O)C/C(Cl)=C\Cl.
What is the InChIKey of ethyl (E)-3,4-dichlorobut-3-enoate?
The InChIKey is CFFOCEHVBXVLQF-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c1-2-10-6(9)3-5(8)4-7/h4H,2-3H2,1H3/b5-4+.
What are the key properties of ethyl (E)-3,4-dichlorobut-3-enoate?
ethyl (E)-3,4-dichlorobut-3-enoate has a molecular weight of 183.03 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,4-dichlorobut-3-enoate is sourced from PubChem (CID 165347749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).