2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid

C22H28Cl4O12 — CID 175337125

About 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid

2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid (PubChem CID 175337125) has the molecular formula C22H28Cl4O12 and a molecular weight of 626.27 g/mol. Its IUPAC name is 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
• PubChem CID: 175337125
• Molecular Formula: C22H28Cl4O12
• Molecular Weight: 626.27 g/mol
• Exact Mass: 624.03
• IUPAC Name: 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid
• SMILES: CCC(COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl.O=C(O)CCC(=O)Cl
• InChI: InChI=1S/C18H23Cl3O9.C4H5ClO3/c1-2-18(9-28-15(25)6-3-12(19)22,10-29-16(26)7-4-13(20)23)11-30-17(27)8-5-14(21)24;5-3(6)1-2-4(7)8/h2-11H2,1H3;1-2H2,(H,7,8)
• InChIKey: DFWXOZURICTTKR-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 184.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.27
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid?

The IUPAC name of 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid (CID 175337125) is 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid.

What is the SMILES notation for 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid?

The canonical SMILES for 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid is CCC(COC(=O)CCC(=O)Cl)(COC(=O)CCC(=O)Cl)COC(=O)CCC(=O)Cl.O=C(O)CCC(=O)Cl.

What is the InChIKey of 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid?

The InChIKey is DFWXOZURICTTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl3O9.C4H5ClO3/c1-2-18(9-28-15(25)6-3-12(19)22,10-29-16(26)7-4-13(20)23)11-30-17(27)8-5-14(21)24;5-3(6)1-2-4(7)8/h2-11H2,1H3;1-2H2,(H,7,8).

What are the key properties of 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid?

2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid has a molecular weight of 626.27 g/mol, XLogP of 3.27, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[(4-chloro-4-oxobutanoyl)oxymethyl]butyl 4-chloro-4-oxobutanoate;4-chloro-4-oxobutanoic acid is sourced from PubChem (CID 175337125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).