ethyl 2-chloropent-4-enoate

C7H11ClO2 — CID 12740743

IUPACethyl 2-chloropent-4-enoate
SMILESC=CCC(Cl)C(=O)OCC
InChIInChI=1S/C7H11ClO2/c1-3-5-6(8)7(9)10-4-2/h3,6H,1,4-5H2,2H3
InChIKeyVOOVBJKIIKLVRZ-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds4

About ethyl 2-chloropent-4-enoate

ethyl 2-chloropent-4-enoate (PubChem CID 12740743) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is ethyl 2-chloropent-4-enoate.

Molecular Properties

Compound Nameethyl 2-chloropent-4-enoate
PubChem CID12740743
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Nameethyl 2-chloropent-4-enoate
SMILESC=CCC(Cl)C(=O)OCC
InChIInChI=1S/C7H11ClO2/c1-3-5-6(8)7(9)10-4-2/h3,6H,1,4-5H2,2H3
InChIKeyVOOVBJKIIKLVRZ-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
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 (4z)-5-chloropent-4-enoate
CID 129770111
Ethyl (4e)-5-chloropent-4-enoate
CID 71664831
Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
4-Penten-1-ol, chloroacetate
CID 527598
Butanoic acid, 2-chloro, 2-propenyl ester
CID 527678
4-Pentenoic acid, 3-chloro-, methyl ester
CID 574806
Methyl 2-chloro-2-methylpent-4-enoate
CID 14293500
Ethyl 2-chloro-3-methyl-3-butenoate
CID 14565731
Ethyl 3-chloropent-4-enoate
CID 11194508
Ethyl 2,4-dichloropent-4-enoate
CID 86034098
Methyl 2,3-dichloropent-4-enoate
CID 129766500
Propan-2-yl 2,2-dichloropent-4-enoate
CID 135032026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloropent-4-enoate?
The IUPAC name of ethyl 2-chloropent-4-enoate (CID 12740743) is ethyl 2-chloropent-4-enoate.
What is the SMILES notation for ethyl 2-chloropent-4-enoate?
The canonical SMILES for ethyl 2-chloropent-4-enoate is C=CCC(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloropent-4-enoate?
The InChIKey is VOOVBJKIIKLVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3-5-6(8)7(9)10-4-2/h3,6H,1,4-5H2,2H3.
What are the key properties of ethyl 2-chloropent-4-enoate?
ethyl 2-chloropent-4-enoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloropent-4-enoate is sourced from PubChem (CID 12740743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).