but-3-enyl 2-(2,4-dichlorophenoxy)acetate

C12H12Cl2O3 — CID 57097632

IUPACbut-3-enyl 2-(2,4-dichlorophenoxy)acetate
SMILESC=CCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h2,4-5,7H,1,3,6,8H2
InChIKeyGPYPGVQXITYWHT-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.49
Rot. Bonds6

About but-3-enyl 2-(2,4-dichlorophenoxy)acetate

but-3-enyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 57097632) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is but-3-enyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Namebut-3-enyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID57097632
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Namebut-3-enyl 2-(2,4-dichlorophenoxy)acetate
SMILESC=CCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h2,4-5,7H,1,3,6,8H2
InChIKeyGPYPGVQXITYWHT-UHFFFAOYSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-(2,4-dichlorophenoxy)acetate
CID 11806970
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
2-(ethyldisulfanyl)ethyl 2-(2,4-dichlorophenoxy)acetate
CID 57200637
2-(2,4-dichlorophenoxy)-N-prop-2-enoxyacetamide
CID 170771177
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249
carbonochloridoyl 2-(2,4-dichlorophenoxy)acetate
CID 16657721
2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate
CID 110191882
3-pyridin-4-ylpropyl 2-(2,4-dichlorophenoxy)acetate
CID 169177885

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of but-3-enyl 2-(2,4-dichlorophenoxy)acetate (CID 57097632) is but-3-enyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for but-3-enyl 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for but-3-enyl 2-(2,4-dichlorophenoxy)acetate is C=CCCOC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of but-3-enyl 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is GPYPGVQXITYWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h2,4-5,7H,1,3,6,8H2.
What are the key properties of but-3-enyl 2-(2,4-dichlorophenoxy)acetate?
but-3-enyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 275.13 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 57097632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).