[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate

C28H38Cl4O13 — CID 155594041

IUPAC[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
SMILESCCC(COCC(CC)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl
InChIInChI=1S/C28H38Cl4O13/c1-3-27(15-42-23(37)9-5-19(29)33,16-43-24(38)10-6-20(30)34)13-41-14-28(4-2,17-44-25(39)11-7-21(31)35)18-45-26(40)12-8-22(32)36/h3-18H2,1-2H3
InChIKeyHTEADACXOVYDIW-UHFFFAOYSA-N
MW724.41 g/mol
LogP4.15
Rot. Bonds26

About [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate

[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate (PubChem CID 155594041) has the molecular formula C28H38Cl4O13 and a molecular weight of 724.41 g/mol. Its IUPAC name is [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Name[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
PubChem CID155594041
Molecular FormulaC28H38Cl4O13
Molecular Weight724.41 g/mol
Exact Mass722.11
IUPAC Name[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate
SMILESCCC(COCC(CC)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl
InChIInChI=1S/C28H38Cl4O13/c1-3-27(15-42-23(37)9-5-19(29)33,16-43-24(38)10-6-20(30)34)13-41-14-28(4-2,17-44-25(39)11-7-21(31)35)18-45-26(40)12-8-22(32)36/h3-18H2,1-2H3
InChIKeyHTEADACXOVYDIW-UHFFFAOYSA-N
XLogP4.15
TPSA182.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
CID 175337125
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4,4-bis[(4-chloro-4-oxobutanoyl)oxymethyl]-2-(2-chloro-2-oxoethyl)hexanoate
CID 175873204
[2-[2,2-bis(3-oxobutanoyloxymethyl)butoxymethyl]-2-(3-oxobutanoyloxymethyl)butyl] 3-oxobutanoate
CID 154943777
2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] 4-chloro-4-oxobutanoate
CID 59460256
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193477
2,2-bis(6-methylheptanoyloxymethyl)butyl 6-methylheptanoate
CID 87353288
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421
2,2-bis(oxiran-2-ylmethoxymethyl)butyl 3-aminopropanoate
CID 88951078

Frequently Asked Questions

What is the IUPAC name of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate?
The IUPAC name of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate (CID 155594041) is [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate.
What is the SMILES notation for [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate?
The canonical SMILES for [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate is CCC(COCC(CC)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl.
What is the InChIKey of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate?
The InChIKey is HTEADACXOVYDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl4O13/c1-3-27(15-42-23(37)9-5-19(29)33,16-43-24(38)10-6-20(30)34)13-41-14-28(4-2,17-44-25(39)11-7-21(31)35)18-45-26(40)12-8-22(32)36/h3-18H2,1-2H3.
What are the key properties of [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate?
[2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate has a molecular weight of 724.41 g/mol, XLogP of 4.15, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butoxymethyl]-2-[(4-chloro-4-oxobutanoyl)oxymethyl]butyl] 4-chloro-4-oxobutanoate is sourced from PubChem (CID 155594041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).