but-3-enyl 3-chloropropanoate

C7H11ClO2 — CID 523732

IUPACbut-3-enyl 3-chloropropanoate
SMILESC=CCCOC(=O)CCCl
InChIInChI=1S/C7H11ClO2/c1-2-3-6-10-7(9)4-5-8/h2H,1,3-6H2
InChIKeyDXVCZOGUWASDFV-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds5

About but-3-enyl 3-chloropropanoate

but-3-enyl 3-chloropropanoate (PubChem CID 523732) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is but-3-enyl 3-chloropropanoate.

Molecular Properties

Compound Namebut-3-enyl 3-chloropropanoate
PubChem CID523732
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namebut-3-enyl 3-chloropropanoate
SMILESC=CCCOC(=O)CCCl
InChIInChI=1S/C7H11ClO2/c1-2-3-6-10-7(9)4-5-8/h2H,1,3-6H2
InChIKeyDXVCZOGUWASDFV-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Propanoic acid, 3-chloro, 2-propenyl ester
CID 523729
Ethyl (4e)-5-chloropent-4-enoate
CID 71664831
Ethyl (4z)-5-chloropent-4-enoate
CID 129770111
Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
Ethyl 3-chloropent-4-enoate
CID 11194508
Propanoic acid, 3-chloro, 1-methyl-3-butenyl ester
CID 523728
3-Buten-1-ol, chloroacetate
CID 527591
3-Buten-1-ol, dichloroacetate
CID 527593
Butanoic acid, 2-chloro, 3-butenyl ester
CID 527680
Butanoic acid, 3-chloro, 3-butenyl ester
CID 527692
Butanoic acid, 3-chloro, 4-pentenyl ester
CID 527693
Butanoic acid, 4-chloro, 3-butenyl ester
CID 527703

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-chloropropanoate?
The IUPAC name of but-3-enyl 3-chloropropanoate (CID 523732) is but-3-enyl 3-chloropropanoate.
What is the SMILES notation for but-3-enyl 3-chloropropanoate?
The canonical SMILES for but-3-enyl 3-chloropropanoate is C=CCCOC(=O)CCCl.
What is the InChIKey of but-3-enyl 3-chloropropanoate?
The InChIKey is DXVCZOGUWASDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-2-3-6-10-7(9)4-5-8/h2H,1,3-6H2.
What are the key properties of but-3-enyl 3-chloropropanoate?
but-3-enyl 3-chloropropanoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3-chloropropanoate is sourced from PubChem (CID 523732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).