ethyl 2,4-dichloropent-4-enoate

C7H10Cl2O2 — CID 86034098

IUPACethyl 2,4-dichloropent-4-enoate
SMILESC=C(Cl)CC(Cl)C(=O)OCC
InChIInChI=1S/C7H10Cl2O2/c1-3-11-7(10)6(9)4-5(2)8/h6H,2-4H2,1H3
InChIKeyOYIHPNSPKPZERU-UHFFFAOYSA-N
MW197.06 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2,4-dichloropent-4-enoate

ethyl 2,4-dichloropent-4-enoate (PubChem CID 86034098) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is ethyl 2,4-dichloropent-4-enoate.

Molecular Properties

Compound Nameethyl 2,4-dichloropent-4-enoate
PubChem CID86034098
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Nameethyl 2,4-dichloropent-4-enoate
SMILESC=C(Cl)CC(Cl)C(=O)OCC
InChIInChI=1S/C7H10Cl2O2/c1-3-11-7(10)6(9)4-5(2)8/h6H,2-4H2,1H3
InChIKeyOYIHPNSPKPZERU-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-chloro-3-methyl-3-butenoate
CID 14565731
Ethyl 3-chloropent-4-enoate
CID 11194508
Methyl 2,3-dichloropent-4-enoate
CID 129766500
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
2-Chloro-3-(chloromethyl)-4-pentenoic acid, ethyl ester
CID 533695
Methyl 2-chloropent-4-enoate
CID 574695
Methyl 2,4-dichloro-3-methylenebutyrate
CID 101588446
Ethyl 2-chloropent-4-enoate
CID 12740743
Ethyl 4-chloro-4-pentenoate
CID 86000258
Butyl 4-chloropent-4-enoate
CID 154094924
ethyl (2S)-2-aminochloranuidylpent-4-enoate
CID 155649086
Ethyl 2-chlorohex-5-enoate
CID 172732895

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloropent-4-enoate?
The IUPAC name of ethyl 2,4-dichloropent-4-enoate (CID 86034098) is ethyl 2,4-dichloropent-4-enoate.
What is the SMILES notation for ethyl 2,4-dichloropent-4-enoate?
The canonical SMILES for ethyl 2,4-dichloropent-4-enoate is C=C(Cl)CC(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2,4-dichloropent-4-enoate?
The InChIKey is OYIHPNSPKPZERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-3-11-7(10)6(9)4-5(2)8/h6H,2-4H2,1H3.
What are the key properties of ethyl 2,4-dichloropent-4-enoate?
ethyl 2,4-dichloropent-4-enoate has a molecular weight of 197.06 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloropent-4-enoate is sourced from PubChem (CID 86034098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).