(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate

C13H16Cl2O3 — CID 78872669

IUPAC(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate
SMILESCC(C)COCCC(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-9(2)8-17-7-6-12(16)18-13-10(14)4-3-5-11(13)15/h3-5,9H,6-8H2,1-2H3
InChIKeyWEJWAHASCOKWRY-UHFFFAOYSA-N
MW291.17 g/mol
LogP3.96
Rot. Bonds6

About (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate

(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate (PubChem CID 78872669) has the molecular formula C13H16Cl2O3 and a molecular weight of 291.17 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate
PubChem CID78872669
Molecular FormulaC13H16Cl2O3
Molecular Weight291.17 g/mol
Exact Mass290.05
IUPAC Name(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate
SMILESCC(C)COCCC(=O)Oc1c(Cl)cccc1Cl
InChIInChI=1S/C13H16Cl2O3/c1-9(2)8-17-7-6-12(16)18-13-10(14)4-3-5-11(13)15/h3-5,9H,6-8H2,1-2H3
InChIKeyWEJWAHASCOKWRY-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90031619
(2,6-dichlorophenyl) 3-cyanopropanoate
CID 82117975
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
1-(bromomethyl)-3-chloro-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454047
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
propan-2-yl 2-(2,6-dichlorophenoxy)acetate
CID 60643376
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55687787
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91738017
1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732359
1-chloro-2-[2-(2-methylpropoxy)ethyl]benzene
CID 91692886

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate?
The IUPAC name of (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate (CID 78872669) is (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate.
What is the SMILES notation for (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate?
The canonical SMILES for (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate is CC(C)COCCC(=O)Oc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate?
The InChIKey is WEJWAHASCOKWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3/c1-9(2)8-17-7-6-12(16)18-13-10(14)4-3-5-11(13)15/h3-5,9H,6-8H2,1-2H3.
What are the key properties of (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate?
(2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate has a molecular weight of 291.17 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 3-(2-methylpropoxy)propanoate is sourced from PubChem (CID 78872669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).