methyl 3-chloropent-4-enoate

C6H9ClO2 — CID 574806

IUPACmethyl 3-chloropent-4-enoate
SMILESC=CC(Cl)CC(=O)OC
InChIInChI=1S/C6H9ClO2/c1-3-5(7)4-6(8)9-2/h3,5H,1,4H2,2H3
InChIKeyLLHGAFHUNSRAHP-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds3

About methyl 3-chloropent-4-enoate

methyl 3-chloropent-4-enoate (PubChem CID 574806) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is methyl 3-chloropent-4-enoate.

Molecular Properties

Compound Namemethyl 3-chloropent-4-enoate
PubChem CID574806
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Namemethyl 3-chloropent-4-enoate
SMILESC=CC(Cl)CC(=O)OC
InChIInChI=1S/C6H9ClO2/c1-3-5(7)4-6(8)9-2/h3,5H,1,4H2,2H3
InChIKeyLLHGAFHUNSRAHP-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.34
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 (4e)-5-chloropent-4-enoate
CID 71664831
Ethyl (4z)-5-chloropent-4-enoate
CID 129770111
Ethyl 3-chloropent-4-enoate
CID 11194508
Methyl 4-chloropent-4-enoate
CID 12583069
Methyl 2,3-dichloropent-4-enoate
CID 129766500
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
Butanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 527686
Butanoic acid, 3-chloro, 3-butenyl ester
CID 527692
Butanoic acid, 3-chloro, 4-pentenyl ester
CID 527693
Butanoic acid, 4-chloro, 4-pentenyl ester
CID 527704
Methyl 2-chloropent-4-enoate
CID 574695
Ethyl 2-chloropent-4-enoate
CID 12740743

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloropent-4-enoate?
The IUPAC name of methyl 3-chloropent-4-enoate (CID 574806) is methyl 3-chloropent-4-enoate.
What is the SMILES notation for methyl 3-chloropent-4-enoate?
The canonical SMILES for methyl 3-chloropent-4-enoate is C=CC(Cl)CC(=O)OC.
What is the InChIKey of methyl 3-chloropent-4-enoate?
The InChIKey is LLHGAFHUNSRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-3-5(7)4-6(8)9-2/h3,5H,1,4H2,2H3.
What are the key properties of methyl 3-chloropent-4-enoate?
methyl 3-chloropent-4-enoate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloropent-4-enoate is sourced from PubChem (CID 574806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).