[3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate

C17H20Cl8O8 — CID 6431955

IUPAC[3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate
SMILESCC(Cl)(Cl)C(=O)OCC(COC(=O)C(C)(Cl)Cl)(COC(=O)C(C)(Cl)Cl)COC(=O)C(C)(Cl)Cl
InChIInChI=1S/C17H20Cl8O8/c1-13(18,19)9(26)30-5-17(6-31-10(27)14(2,20)21,7-32-11(28)15(3,22)23)8-33-12(29)16(4,24)25/h5-8H2,1-4H3
InChIKeyWOKUVVRQHHYMGQ-UHFFFAOYSA-N
MW635.96 g/mol
LogP4.92
Rot. Bonds12

About [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate

[3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate (PubChem CID 6431955) has the molecular formula C17H20Cl8O8 and a molecular weight of 635.96 g/mol. Its IUPAC name is [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate.

Molecular Properties

Compound Name[3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate
PubChem CID6431955
Molecular FormulaC17H20Cl8O8
Molecular Weight635.96 g/mol
Exact Mass631.87
IUPAC Name[3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate
SMILESCC(Cl)(Cl)C(=O)OCC(COC(=O)C(C)(Cl)Cl)(COC(=O)C(C)(Cl)Cl)COC(=O)C(C)(Cl)Cl
InChIInChI=1S/C17H20Cl8O8/c1-13(18,19)9(26)30-5-17(6-31-10(27)14(2,20)21,7-32-11(28)15(3,22)23)8-33-12(29)16(4,24)25/h5-8H2,1-4H3
InChIKeyWOKUVVRQHHYMGQ-UHFFFAOYSA-N
XLogP4.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.96
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2,2-dimethylpropyl 2,2-dichloropropanoate
CID 90264258
[3-[3-[3-[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2,2-bis[[3-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxy-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]propoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 88981172
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid
CID 147380792
2,2-dichloropropyl carbamate
CID 146611343
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 123416365
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
CID 21116186
(3-chlorosulfonyloxy-2,2-dimethylpropyl) 2,2-dimethylpropanoate
CID 135339163
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate?
The IUPAC name of [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate (CID 6431955) is [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate.
What is the SMILES notation for [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate?
The canonical SMILES for [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate is CC(Cl)(Cl)C(=O)OCC(COC(=O)C(C)(Cl)Cl)(COC(=O)C(C)(Cl)Cl)COC(=O)C(C)(Cl)Cl.
What is the InChIKey of [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate?
The InChIKey is WOKUVVRQHHYMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl8O8/c1-13(18,19)9(26)30-5-17(6-31-10(27)14(2,20)21,7-32-11(28)15(3,22)23)8-33-12(29)16(4,24)25/h5-8H2,1-4H3.
What are the key properties of [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate?
[3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate has a molecular weight of 635.96 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dichloropropanoyloxy)-2,2-bis(2,2-dichloropropanoyloxymethyl)propyl] 2,2-dichloropropanoate is sourced from PubChem (CID 6431955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).