ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate

C8H12Cl2O2 — CID 102190576

IUPACethyl (E,4S,5R)-4,5-dichlorohex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cl)[C@@H](C)Cl
InChIInChI=1S/C8H12Cl2O2/c1-3-12-8(11)5-4-7(10)6(2)9/h4-7H,3H2,1-2H3/b5-4+/t6-,7+/m1/s1
InChIKeyFZRZMKHBZVAHHA-ZVCMNORXSA-N
MW211.09 g/mol
LogP2.34
Rot. Bonds4

About ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate

ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate (PubChem CID 102190576) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-4,5-dichlorohex-2-enoate
PubChem CID102190576
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Nameethyl (E,4S,5R)-4,5-dichlorohex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cl)[C@@H](C)Cl
InChIInChI=1S/C8H12Cl2O2/c1-3-12-8(11)5-4-7(10)6(2)9/h4-7H,3H2,1-2H3/b5-4+/t6-,7+/m1/s1
InChIKeyFZRZMKHBZVAHHA-ZVCMNORXSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (Z)-7-chloro-3-fluorohept-2-enoate
CID 138979950
ethyl (2E,4E)-8-chloro-2,4-octadienoate
CID 24973532
ethyl (E)-4-chloropent-2-enoate
CID 11629648
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
methyl (E)-6-chlorohex-2-enoate
CID 12741274
Ethyl 6-chloro-2-fluorohex-2-enoate
CID 53854103
ethyl (E)-6-chloro-2-fluoro-2-hexenoate
CID 86744695
ethyl (E)-6-chloro-3-fluorohex-2-enoate
CID 139673731
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
6-Chloro-2-hexenoic acid methyl ester
CID 85444077
Ethyl 7-chlorohept-2-enoate
CID 11469562

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate (CID 102190576) is ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate is CCOC(=O)/C=C/[C@H](Cl)[C@@H](C)Cl.
What is the InChIKey of ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate?
The InChIKey is FZRZMKHBZVAHHA-ZVCMNORXSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-3-12-8(11)5-4-7(10)6(2)9/h4-7H,3H2,1-2H3/b5-4+/t6-,7+/m1/s1.
What are the key properties of ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate?
ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate has a molecular weight of 211.09 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-4,5-dichlorohex-2-enoate is sourced from PubChem (CID 102190576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).