but-2-enyl 2-chloroacetate

C6H9ClO2 — CID 54027946

IUPACbut-2-enyl 2-chloroacetate
SMILESCC=CCOC(=O)CCl
InChIInChI=1S/C6H9ClO2/c1-2-3-4-9-6(8)5-7/h2-3H,4-5H2,1H3
InChIKeyLDOGQJBJIGUTBQ-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.34
Rot. Bonds3

About but-2-enyl 2-chloroacetate

but-2-enyl 2-chloroacetate (PubChem CID 54027946) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is but-2-enyl 2-chloroacetate.

Molecular Properties

Compound Namebut-2-enyl 2-chloroacetate
PubChem CID54027946
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Namebut-2-enyl 2-chloroacetate
SMILESCC=CCOC(=O)CCl
InChIInChI=1S/C6H9ClO2/c1-2-3-4-9-6(8)5-7/h2-3H,4-5H2,1H3
InChIKeyLDOGQJBJIGUTBQ-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

Allyl chloroacetate
CID 76206
Allyl 2-chloropropionate
CID 521613
Crotonic acid, 2-chloroallyl ester
CID 6434378
(2E)-4-chlorobut-2-en-1-yl acetate
CID 10964669
Allyl dichloroacetate
CID 520496
Ethyl 4-chlorobut-2-enoate
CID 71354151
1-Acetoxy-4-chloro-3-methyl-2-butene
CID 10855803
[(E)-4-chloropent-2-enyl] acetate
CID 12936430
3-Chloroprop-2-enyl acetate
CID 241751
(2Z)-4-chloro-2-butenyl acetate
CID 12255222
[(E)-4-chloro-2-methylbut-2-enyl] acetate
CID 12408141
2-Chloropropyl acrylate
CID 19028358

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 2-chloroacetate?
The IUPAC name of but-2-enyl 2-chloroacetate (CID 54027946) is but-2-enyl 2-chloroacetate.
What is the SMILES notation for but-2-enyl 2-chloroacetate?
The canonical SMILES for but-2-enyl 2-chloroacetate is CC=CCOC(=O)CCl.
What is the InChIKey of but-2-enyl 2-chloroacetate?
The InChIKey is LDOGQJBJIGUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-2-3-4-9-6(8)5-7/h2-3H,4-5H2,1H3.
What are the key properties of but-2-enyl 2-chloroacetate?
but-2-enyl 2-chloroacetate 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 but-2-enyl 2-chloroacetate is sourced from PubChem (CID 54027946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).