ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate

C11H16Cl2O2 — CID 102459005

IUPACethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate
SMILESCCC/C=C/C(C=C(Cl)Cl)C(=O)OCC
InChIInChI=1S/C11H16Cl2O2/c1-3-5-6-7-9(8-10(12)13)11(14)15-4-2/h6-9H,3-5H2,1-2H3/b7-6+
InChIKeyXMWDNJQANYFUSC-VOTSOKGWSA-N
MW251.15 g/mol
LogP3.84
Rot. Bonds6

About ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate

ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate (PubChem CID 102459005) has the molecular formula C11H16Cl2O2 and a molecular weight of 251.15 g/mol. Its IUPAC name is ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate
PubChem CID102459005
Molecular FormulaC11H16Cl2O2
Molecular Weight251.15 g/mol
Exact Mass250.05
IUPAC Nameethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate
SMILESCCC/C=C/C(C=C(Cl)Cl)C(=O)OCC
InChIInChI=1S/C11H16Cl2O2/c1-3-5-6-7-9(8-10(12)13)11(14)15-4-2/h6-9H,3-5H2,1-2H3/b7-6+
InChIKeyXMWDNJQANYFUSC-VOTSOKGWSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetyl-4,4-dichlorobut-3-enoate
CID 46495044
ethyl (E)-3-methoxyoct-4-enoate
CID 150793595
ethyl (E)-2-hydroxy-3,3-dimethyloct-4-enoate
CID 23539728
ethyl hept-3-enoate
CID 533698
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
(E)-1-methoxyhex-2-en-1-ol
CID 130131054
dimethyl 2-[(E)-hept-3-en-2-yl]propanedioate
CID 134981164
4-hydroxynon-5-en-2-one
CID 71379683
ethyl (2R,3R)-2-(2,2-dichloroethenyl)-3-fluoroheptanoate
CID 132579877
ethyl 6,7-dihydroxyhept-4-enoate
CID 53423872
ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
CID 19884516
diethyl 2-[(E)-oct-3-en-2-yl]propanedioate
CID 11369249

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate?
The IUPAC name of ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate (CID 102459005) is ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate.
What is the SMILES notation for ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate?
The canonical SMILES for ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate is CCC/C=C/C(C=C(Cl)Cl)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate?
The InChIKey is XMWDNJQANYFUSC-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16Cl2O2/c1-3-5-6-7-9(8-10(12)13)11(14)15-4-2/h6-9H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate?
ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate has a molecular weight of 251.15 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(2,2-dichloroethenyl)hept-3-enoate is sourced from PubChem (CID 102459005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).