pentyl 2-(2,4-dichlorophenoxy)acetate

C13H16Cl2O3 — CID 15963

IUPACpentyl 2-(2,4-dichlorophenoxy)acetate
SMILESCCCCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyVZCCHPAEDSPPDG-UHFFFAOYSA-N
MW291.17 g/mol
LogP4.11
Rot. Bonds7

About pentyl 2-(2,4-dichlorophenoxy)acetate

pentyl 2-(2,4-dichlorophenoxy)acetate (PubChem CID 15963) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is pentyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Namepentyl 2-(2,4-dichlorophenoxy)acetate
PubChem CID15963
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Namepentyl 2-(2,4-dichlorophenoxy)acetate
SMILESCCCCCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyVZCCHPAEDSPPDG-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-D-Dimethylammonium
CID 16180
Clofibrate
CID 2796
(2,4-Dichlorophenoxy)Acetic Acid
CID 1486
Trichlorophenoxyacetic acid
CID 1480
Diclofop-methyl
CID 39985
2,4-D-sodium
CID 23676704
2,4-D n-butyl ester
CID 7206
Erbon
CID 8686
4-(2,4-Dichlorophenoxy)butyric acid
CID 1489
Dichlorprop
CID 8427
(4-Chlorophenoxy)acetic acid
CID 26229
Fenoprop
CID 7158

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2,4-dichlorophenoxy)acetate?
The IUPAC name of pentyl 2-(2,4-dichlorophenoxy)acetate (CID 15963) is pentyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for pentyl 2-(2,4-dichlorophenoxy)acetate?
The canonical SMILES for pentyl 2-(2,4-dichlorophenoxy)acetate is CCCCCOC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of pentyl 2-(2,4-dichlorophenoxy)acetate?
The InChIKey is VZCCHPAEDSPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of pentyl 2-(2,4-dichlorophenoxy)acetate?
pentyl 2-(2,4-dichlorophenoxy)acetate has a molecular weight of 291.17 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2,4-dichlorophenoxy)acetate is sourced from PubChem (CID 15963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).