2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid

C13H16Cl4O8 — CID 58164580

IUPAC2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid
SMILESCC(C)(Cl)C(=O)OC(C)(Cl)C(=O)OC(C)(Cl)C(=O)OC(C)(Cl)C(=O)O
InChIInChI=1S/C13H16Cl4O8/c1-10(2,14)7(20)23-12(4,16)9(22)25-13(5,17)8(21)24-11(3,15)6(18)19/h1-5H3,(H,18,19)
InChIKeyKWUOHXGZBARTGE-UHFFFAOYSA-N
MW442.08 g/mol
LogP2.58
Rot. Bonds7

About 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid

2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid (PubChem CID 58164580) has the molecular formula C13H16Cl4O8 and a molecular weight of 442.08 g/mol. Its IUPAC name is 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid
PubChem CID58164580
Molecular FormulaC13H16Cl4O8
Molecular Weight442.08 g/mol
Exact Mass439.96
IUPAC Name2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid
SMILESCC(C)(Cl)C(=O)OC(C)(Cl)C(=O)OC(C)(Cl)C(=O)OC(C)(Cl)C(=O)O
InChIInChI=1S/C13H16Cl4O8/c1-10(2,14)7(20)23-12(4,16)9(22)25-13(5,17)8(21)24-11(3,15)6(18)19/h1-5H3,(H,18,19)
InChIKeyKWUOHXGZBARTGE-UHFFFAOYSA-N
XLogP2.58
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.08
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-carboxy-1-chloroethoxy)-2-[2-chloro-2-(1,1-dichloroethoxy)propanoyl]oxypropanoic acid
CID 118921047
2-chloro-2-methylpropaneperoxoic acid
CID 21313526
2-chloro-2-methylpropanoic acid;2-methylprop-2-enoic acid;1,1,1-trichloro-2-methylpropan-2-ol;(1,1,1-trichloro-2-methylpropan-2-yl) 2-chloro-2-methylpropanoate;(1,1,1-trichloro-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 159250969
2-bromo-2-chloropropanoic acid
CID 523004
2-chloro-2-hydroxypropanoic acid;silver
CID 175606695
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
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
prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838
2,2-dimethylpropanoic acid
CID 87781698

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid?
The IUPAC name of 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid (CID 58164580) is 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid.
What is the SMILES notation for 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid?
The canonical SMILES for 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid is CC(C)(Cl)C(=O)OC(C)(Cl)C(=O)OC(C)(Cl)C(=O)OC(C)(Cl)C(=O)O.
What is the InChIKey of 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid?
The InChIKey is KWUOHXGZBARTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl4O8/c1-10(2,14)7(20)23-12(4,16)9(22)25-13(5,17)8(21)24-11(3,15)6(18)19/h1-5H3,(H,18,19).
What are the key properties of 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid?
2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid has a molecular weight of 442.08 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[2-chloro-2-[2-chloro-2-(2-chloro-2-methylpropanoyl)oxypropanoyl]oxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 58164580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).