ethyl (E)-6-chlorohex-4-en-2-ynoate

C8H9ClO2 — CID 135029520

IUPACethyl (E)-6-chlorohex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C/CCl
InChIInChI=1S/C8H9ClO2/c1-2-11-8(10)6-4-3-5-7-9/h3,5H,2,7H2,1H3/b5-3+
InChIKeyANKBMITYFQIBCE-HWKANZROSA-N
MW172.61 g/mol
LogP1.35
Rot. Bonds2

About ethyl (E)-6-chlorohex-4-en-2-ynoate

ethyl (E)-6-chlorohex-4-en-2-ynoate (PubChem CID 135029520) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is ethyl (E)-6-chlorohex-4-en-2-ynoate.

Molecular Properties

Compound Nameethyl (E)-6-chlorohex-4-en-2-ynoate
PubChem CID135029520
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Nameethyl (E)-6-chlorohex-4-en-2-ynoate
SMILESCCOC(=O)C#C/C=C/CCl
InChIInChI=1S/C8H9ClO2/c1-2-11-8(10)6-4-3-5-7-9/h3,5H,2,7H2,1H3/b5-3+
InChIKeyANKBMITYFQIBCE-HWKANZROSA-N
XLogP1.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-chlorohex-4-en-2-ynoate?
The IUPAC name of ethyl (E)-6-chlorohex-4-en-2-ynoate (CID 135029520) is ethyl (E)-6-chlorohex-4-en-2-ynoate.
What is the SMILES notation for ethyl (E)-6-chlorohex-4-en-2-ynoate?
The canonical SMILES for ethyl (E)-6-chlorohex-4-en-2-ynoate is CCOC(=O)C#C/C=C/CCl.
What is the InChIKey of ethyl (E)-6-chlorohex-4-en-2-ynoate?
The InChIKey is ANKBMITYFQIBCE-HWKANZROSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-11-8(10)6-4-3-5-7-9/h3,5H,2,7H2,1H3/b5-3+.
What are the key properties of ethyl (E)-6-chlorohex-4-en-2-ynoate?
ethyl (E)-6-chlorohex-4-en-2-ynoate has a molecular weight of 172.61 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-chlorohex-4-en-2-ynoate is sourced from PubChem (CID 135029520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).