2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate

C25H30Cl4O6 — CID 67858556

IUPAC2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
SMILESCC(C)CCCCCOC(=O)CCOc1ccc(Cl)cc1Cl.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H24Cl2O3.C8H6Cl2O3/c1-13(2)6-4-3-5-10-22-17(20)9-11-21-16-8-7-14(18)12-15(16)19;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h7-8,12-13H,3-6,9-11H2,1-2H3;1-3H,4H2,(H,11,12)
InChIKeyJAWNCNDAFCVRET-UHFFFAOYSA-N
MW568.32 g/mol
LogP7.98
Rot. Bonds13

About 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate

2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate (PubChem CID 67858556) has the molecular formula C25H30Cl4O6 and a molecular weight of 568.32 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
PubChem CID67858556
Molecular FormulaC25H30Cl4O6
Molecular Weight568.32 g/mol
Exact Mass566.08
IUPAC Name2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
SMILESCC(C)CCCCCOC(=O)CCOc1ccc(Cl)cc1Cl.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H24Cl2O3.C8H6Cl2O3/c1-13(2)6-4-3-5-10-22-17(20)9-11-21-16-8-7-14(18)12-15(16)19;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h7-8,12-13H,3-6,9-11H2,1-2H3;1-3H,4H2,(H,11,12)
InChIKeyJAWNCNDAFCVRET-UHFFFAOYSA-N
XLogP7.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.32
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
CID 174751806
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
5-O-(4-chloro-2-methylphenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706893
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate (CID 67858556) is 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate is CC(C)CCCCCOC(=O)CCOc1ccc(Cl)cc1Cl.O=C(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate?
The InChIKey is JAWNCNDAFCVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2O3.C8H6Cl2O3/c1-13(2)6-4-3-5-10-22-17(20)9-11-21-16-8-7-14(18)12-15(16)19;9-5-1-2-7(6(10)3-5)13-4-8(11)12/h7-8,12-13H,3-6,9-11H2,1-2H3;1-3H,4H2,(H,11,12).
What are the key properties of 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate?
2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate has a molecular weight of 568.32 g/mol, XLogP of 7.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 67858556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).