ethyl 2-chloro-3-(chloromethyl)pent-4-enoate

C8H12Cl2O2 — CID 533695

IUPACethyl 2-chloro-3-(chloromethyl)pent-4-enoate
SMILESC=CC(CCl)C(Cl)C(=O)OCC
InChIInChI=1S/C8H12Cl2O2/c1-3-6(5-9)7(10)8(11)12-4-2/h3,6-7H,1,4-5H2,2H3
InChIKeyWGFARNKVRVPMHT-UHFFFAOYSA-N
MW211.09 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2-chloro-3-(chloromethyl)pent-4-enoate

ethyl 2-chloro-3-(chloromethyl)pent-4-enoate (PubChem CID 533695) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is ethyl 2-chloro-3-(chloromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(chloromethyl)pent-4-enoate
PubChem CID533695
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Nameethyl 2-chloro-3-(chloromethyl)pent-4-enoate
SMILESC=CC(CCl)C(Cl)C(=O)OCC
InChIInChI=1S/C8H12Cl2O2/c1-3-6(5-9)7(10)8(11)12-4-2/h3,6-7H,1,4-5H2,2H3
InChIKeyWGFARNKVRVPMHT-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,4-dichloropent-4-enoate
CID 86034098
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Butanoic acid, 2-chloro, 3-butenyl ester
CID 527680
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
Butanoic acid, 3-chloro, 4-pentenyl ester
CID 527693
Butanoic acid, 4-chloro, 4-pentenyl ester
CID 527704
Ethyl 2-chloropent-4-enoate
CID 12740743
Ethyl 3-(chloromethyl)pent-4-enoate
CID 20066192
ethyl (2R)-2-(2-chloroethyl)but-3-enoate
CID 166839718
Ethyl 2-chlorohex-5-enoate
CID 172732895
Methyl 2,2-dichloro-3-methylpent-4-enoate
CID 13085117
Ethyl 2-chloro-2-methylpent-4-enoate
CID 46845976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(chloromethyl)pent-4-enoate?
The IUPAC name of ethyl 2-chloro-3-(chloromethyl)pent-4-enoate (CID 533695) is ethyl 2-chloro-3-(chloromethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-chloro-3-(chloromethyl)pent-4-enoate?
The canonical SMILES for ethyl 2-chloro-3-(chloromethyl)pent-4-enoate is C=CC(CCl)C(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-3-(chloromethyl)pent-4-enoate?
The InChIKey is WGFARNKVRVPMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-3-6(5-9)7(10)8(11)12-4-2/h3,6-7H,1,4-5H2,2H3.
What are the key properties of ethyl 2-chloro-3-(chloromethyl)pent-4-enoate?
ethyl 2-chloro-3-(chloromethyl)pent-4-enoate has a molecular weight of 211.09 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(chloromethyl)pent-4-enoate is sourced from PubChem (CID 533695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).