5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride

C14H24Cl4O4S — CID 158185762

IUPAC5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride
SMILESCC(C)(CCCCl)C(=O)Cl.CC1(C)CCCOC1=O.O=S(Cl)Cl
InChIInChI=1S/C7H12Cl2O.C7H12O2.Cl2OS/c1-7(2,6(9)10)4-3-5-8;1-7(2)4-3-5-9-6(7)8;1-4(2)3/h3-5H2,1-2H3;3-5H2,1-2H3;
InChIKeyFZCRKKQLDYFZSB-UHFFFAOYSA-N
MW430.22 g/mol
LogP5.19
Rot. Bonds4

About 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride

5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride (PubChem CID 158185762) has the molecular formula C14H24Cl4O4S and a molecular weight of 430.22 g/mol. Its IUPAC name is 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride.

Molecular Properties

Compound Name5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride
PubChem CID158185762
Molecular FormulaC14H24Cl4O4S
Molecular Weight430.22 g/mol
Exact Mass428.01
IUPAC Name5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride
SMILESCC(C)(CCCCl)C(=O)Cl.CC1(C)CCCOC1=O.O=S(Cl)Cl
InChIInChI=1S/C7H12Cl2O.C7H12O2.Cl2OS/c1-7(2,6(9)10)4-3-5-8;1-7(2)4-3-5-9-6(7)8;1-4(2)3/h3-5H2,1-2H3;3-5H2,1-2H3;
InChIKeyFZCRKKQLDYFZSB-UHFFFAOYSA-N
XLogP5.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.22
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride?
The IUPAC name of 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride (CID 158185762) is 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride.
What is the SMILES notation for 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride?
The canonical SMILES for 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride is CC(C)(CCCCl)C(=O)Cl.CC1(C)CCCOC1=O.O=S(Cl)Cl.
What is the InChIKey of 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride?
The InChIKey is FZCRKKQLDYFZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O.C7H12O2.Cl2OS/c1-7(2,6(9)10)4-3-5-8;1-7(2)4-3-5-9-6(7)8;1-4(2)3/h3-5H2,1-2H3;3-5H2,1-2H3;.
What are the key properties of 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride?
5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride has a molecular weight of 430.22 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethylpentanoyl chloride;3,3-dimethyloxan-2-one;thionyl dichloride is sourced from PubChem (CID 158185762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).