methyl 2-(2,5-dichlorophenoxy)hexanoate

C13H16Cl2O3 — CID 113373433

IUPACmethyl 2-(2,5-dichlorophenoxy)hexanoate
SMILESCCCCC(Oc1cc(Cl)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H16Cl2O3/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5H2,1-2H3
InChIKeyDAAVJYDDGRWGRK-UHFFFAOYSA-N
MW291.17 g/mol
LogP4.10
Rot. Bonds6

About methyl 2-(2,5-dichlorophenoxy)hexanoate

methyl 2-(2,5-dichlorophenoxy)hexanoate (PubChem CID 113373433) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is methyl 2-(2,5-dichlorophenoxy)hexanoate.

Molecular Properties

Compound Namemethyl 2-(2,5-dichlorophenoxy)hexanoate
PubChem CID113373433
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Namemethyl 2-(2,5-dichlorophenoxy)hexanoate
SMILESCCCCC(Oc1cc(Cl)ccc1Cl)C(=O)OC
InChIInChI=1S/C13H16Cl2O3/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5H2,1-2H3
InChIKeyDAAVJYDDGRWGRK-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
2-(2,5-dichlorophenoxy)butanamide
CID 62901251
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl 2-[4-(4-chlorobenzoyl)phenoxy]hexanoate
CID 146594128
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
methyl 2-[4-fluoro-3-(trifluoromethyl)phenoxy]hexanoate
CID 102746818
2-(4-chloro-2-formylphenoxy)hexanamide
CID 123720613
(2S)-3-amino-2-(2,5-dichlorophenoxy)propanoic acid;hydrochloride
CID 68946272
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dichlorophenoxy)hexanoate?
The IUPAC name of methyl 2-(2,5-dichlorophenoxy)hexanoate (CID 113373433) is methyl 2-(2,5-dichlorophenoxy)hexanoate.
What is the SMILES notation for methyl 2-(2,5-dichlorophenoxy)hexanoate?
The canonical SMILES for methyl 2-(2,5-dichlorophenoxy)hexanoate is CCCCC(Oc1cc(Cl)ccc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-(2,5-dichlorophenoxy)hexanoate?
The InChIKey is DAAVJYDDGRWGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-3-4-5-11(13(16)17-2)18-12-8-9(14)6-7-10(12)15/h6-8,11H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2,5-dichlorophenoxy)hexanoate?
methyl 2-(2,5-dichlorophenoxy)hexanoate has a molecular weight of 291.17 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dichlorophenoxy)hexanoate is sourced from PubChem (CID 113373433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).