[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate

C13H12Cl2O3 — CID 98005192

IUPAC[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCC#C[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2O3/c1-3-4-9(2)18-13(16)8-17-12-6-5-10(14)7-11(12)15/h5-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyOJLCOQBXMNAXFY-VIFPVBQESA-N
MW287.14 g/mol
LogP3.33
Rot. Bonds4

About [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate

[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate (PubChem CID 98005192) has the molecular formula C13H12Cl2O3 and a molecular weight of 287.14 g/mol. Its IUPAC name is [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
PubChem CID98005192
Molecular FormulaC13H12Cl2O3
Molecular Weight287.14 g/mol
Exact Mass286.02
IUPAC Name[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate
SMILESCC#C[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2O3/c1-3-4-9(2)18-13(16)8-17-12-6-5-10(14)7-11(12)15/h5-7,9H,8H2,1-2H3/t9-/m0/s1
InChIKeyOJLCOQBXMNAXFY-VIFPVBQESA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;propan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 175420675
1-aminopropan-2-yl 2-(2,4-dichlorophenoxy)acetate
CID 16656830
1-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methoxyphosphinic acid
CID 11361012
(1-amino-3-methyl-1-oxobut-3-en-2-yl) 2-(2,4-dichlorophenoxy)acetate
CID 70373402
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
(2,4-dichlorophenyl) 2-(2,4-dichlorophenoxy)ethaneperoxoate
CID 57171249
carbonochloridoyl 2-(2,4-dichlorophenoxy)acetate
CID 16657721
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764705
[(2R)-1-morpholin-4-ylpropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 932357
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7764675

Frequently Asked Questions

What is the IUPAC name of [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate (CID 98005192) is [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate is CC#C[C@H](C)OC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is OJLCOQBXMNAXFY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12Cl2O3/c1-3-4-9(2)18-13(16)8-17-12-6-5-10(14)7-11(12)15/h5-7,9H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate?
[(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 287.14 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pent-3-yn-2-yl] 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 98005192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).