but-3-enyl 2-chloroacetate

C6H9ClO2 — CID 527591

IUPACbut-3-enyl 2-chloroacetate
SMILESC=CCCOC(=O)CCl
InChIInChI=1S/C6H9ClO2/c1-2-3-4-9-6(8)5-7/h2H,1,3-5H2
InChIKeyIYUCKRIJZHJOAQ-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds4

About but-3-enyl 2-chloroacetate

but-3-enyl 2-chloroacetate (PubChem CID 527591) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is but-3-enyl 2-chloroacetate.

Molecular Properties

Compound Namebut-3-enyl 2-chloroacetate
PubChem CID527591
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Namebut-3-enyl 2-chloroacetate
SMILESC=CCCOC(=O)CCl
InChIInChI=1S/C6H9ClO2/c1-2-3-4-9-6(8)5-7/h2H,1,3-5H2
InChIKeyIYUCKRIJZHJOAQ-UHFFFAOYSA-N
XLogP1.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': '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

Methyl 2-chlorobut-3-enoate
CID 11116117
2-Chloro-2-methylbut-3-enoic acid ethyl ester
CID 10931763
Propanoic acid, 2-chloro, 3-butenyl ester
CID 523724
3-Buten-1-ol, trichloroacetate
CID 527595
4-Penten-1-ol, chloroacetate
CID 527598
(Z)-3-Hexen-1-ol, chloroacetate
CID 5352559
Propanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 523723
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Propanoic acid, 3-chloro, 3-butenyl ester
CID 523732
3-Buten-1-ol, dichloroacetate
CID 527593
4-Penten-1-ol, dichloroacetate
CID 527600
4-Penten-2-ol, chloroacetate
CID 527605

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-chloroacetate?
The IUPAC name of but-3-enyl 2-chloroacetate (CID 527591) is but-3-enyl 2-chloroacetate.
What is the SMILES notation for but-3-enyl 2-chloroacetate?
The canonical SMILES for but-3-enyl 2-chloroacetate is C=CCCOC(=O)CCl.
What is the InChIKey of but-3-enyl 2-chloroacetate?
The InChIKey is IYUCKRIJZHJOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-2-3-4-9-6(8)5-7/h2H,1,3-5H2.
What are the key properties of but-3-enyl 2-chloroacetate?
but-3-enyl 2-chloroacetate has a molecular weight of 148.59 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-chloroacetate is sourced from PubChem (CID 527591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).