2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid

C11H14Cl4O8 — CID 118921047

IUPAC2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid
SMILESCC(Cl)(Cl)OC(C)(Cl)C(=O)OC(C)(OC(C)(Cl)C(=O)O)C(=O)O
InChIInChI=1S/C11H14Cl4O8/c1-8(12,5(16)17)22-10(3,6(18)19)21-7(20)9(2,13)23-11(4,14)15/h1-4H3,(H,16,17)(H,18,19)
InChIKeySLRNXHIDSDNUMV-UHFFFAOYSA-N
MW416.04 g/mol
LogP2.51
Rot. Bonds8

About 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid

2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid (PubChem CID 118921047) has the molecular formula C11H14Cl4O8 and a molecular weight of 416.04 g/mol. Its IUPAC name is 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid
PubChem CID118921047
Molecular FormulaC11H14Cl4O8
Molecular Weight416.04 g/mol
Exact Mass413.94
IUPAC Name2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid
SMILESCC(Cl)(Cl)OC(C)(Cl)C(=O)OC(C)(OC(C)(Cl)C(=O)O)C(=O)O
InChIInChI=1S/C11H14Cl4O8/c1-8(12,5(16)17)22-10(3,6(18)19)21-7(20)9(2,13)23-11(4,14)15/h1-4H3,(H,16,17)(H,18,19)
InChIKeySLRNXHIDSDNUMV-UHFFFAOYSA-N
XLogP2.51
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.04
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 58164580
2-bromo-2-chloropropanoic acid
CID 523004
2-chloro-2-hydroxypropanoic acid;silver
CID 175606695
2,2-dichloro-2-(hydroxymethoxy)acetic acid
CID 166878279
(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate
CID 19690456
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
2-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 141352735
3-chlorooxy-2,2-dimethyl-3-oxopropanoic acid
CID 87502943
bis(2-chloropropan-2-yl) carbonate
CID 88655151
2,2,3-trichloro-3-methylbutanoic acid
CID 54283694
(1-carboxyoxy-1,1-dichloropropan-2-yl) hydrogen carbonate
CID 87647915
3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid?
The IUPAC name of 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid (CID 118921047) is 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid.
What is the SMILES notation for 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid?
The canonical SMILES for 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid is CC(Cl)(Cl)OC(C)(Cl)C(=O)OC(C)(OC(C)(Cl)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid?
The InChIKey is SLRNXHIDSDNUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl4O8/c1-8(12,5(16)17)22-10(3,6(18)19)21-7(20)9(2,13)23-11(4,14)15/h1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid?
2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid has a molecular weight of 416.04 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid is sourced from PubChem (CID 118921047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).