2,4-D-isobutyl

C12H14Cl2O3 — CID 15580

IUPAC2-methylpropyl 2-(2,4-dichlorophenoxy)acetate
SMILESCC(C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChIInChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyGPSGZZSRFJXXBA-UHFFFAOYSA-N
MW277.14 g/mol
LogP4.50
Rot. Bonds6

About 2,4-D-isobutyl

2,4-D-isobutyl (PubChem CID 15580) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.14 g/mol. Its IUPAC name is 2-methylpropyl 2-(2,4-dichlorophenoxy)acetate.

Molecular Properties

Compound Name2,4-D-isobutyl
PubChem CID15580
Molecular FormulaC12H14Cl2O3
Molecular Weight277.14 g/mol
Exact Mass276.03
IUPAC Name2-methylpropyl 2-(2,4-dichlorophenoxy)acetate
SMILESCC(C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChIInChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
InChIKeyGPSGZZSRFJXXBA-UHFFFAOYSA-N
XLogP4.50
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity246

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Clofibrate
CID 2796
(2,4-Dichlorophenoxy)Acetic Acid
CID 1486
2,4-D-Dimethylammonium
CID 16180
Trichlorophenoxyacetic acid
CID 1480
Diclofop-methyl
CID 39985
2,4-D n-butyl ester
CID 7206
Clofibric Acid
CID 2797
2,4-D-sodium
CID 23676704
4-(2,4-Dichlorophenoxy)butyric acid
CID 1489
Dichlorprop
CID 8427
(4-Chlorophenoxy)acetic acid
CID 26229
2-Ethylhexyl (2,4-dichlorophenoxy)acetate
CID 61286

Frequently Asked Questions

What is the IUPAC name of 2,4-D-isobutyl?
The IUPAC name of 2,4-D-isobutyl (CID 15580) is 2-methylpropyl 2-(2,4-dichlorophenoxy)acetate.
What is the SMILES notation for 2,4-D-isobutyl?
The canonical SMILES for 2,4-D-isobutyl is CC(C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl.
What is the InChIKey of 2,4-D-isobutyl?
The InChIKey is GPSGZZSRFJXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2,4-D-isobutyl?
2,4-D-isobutyl has a molecular weight of 277.14 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-D-isobutyl is sourced from PubChem (CID 15580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).