2-benzylhexanedioyl dichloride

C13H14Cl2O2 — CID 87257530

IUPAC2-benzylhexanedioyl dichloride
SMILESO=C(Cl)CCCC(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C13H14Cl2O2/c14-12(16)8-4-7-11(13(15)17)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeySFLNGGCLUZYJDJ-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.55
Rot. Bonds7

About 2-benzylhexanedioyl dichloride

2-benzylhexanedioyl dichloride (PubChem CID 87257530) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is 2-benzylhexanedioyl dichloride.

Molecular Properties

Compound Name2-benzylhexanedioyl dichloride
PubChem CID87257530
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Name2-benzylhexanedioyl dichloride
SMILESO=C(Cl)CCCC(Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C13H14Cl2O2/c14-12(16)8-4-7-11(13(15)17)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeySFLNGGCLUZYJDJ-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutanoyl chloride
CID 11789865
2-benzylheptanediamide
CID 154384370
(2S,7S)-7-amino-2-benzyl-6-oxo-8-phenyloctanoic acid
CID 163793587
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
(2S)-2-bromo-3-phenylpropanoyl chloride
CID 87208582
2-benzyldodecanoic acid
CID 14250629
8-benzyl-9-[(2-benzyl-8-carboxyoctanoyl)oxymethoxy]-9-oxononanoic acid
CID 68807133
2-benzyl-5-[formyl(methyl)amino]pentanoic acid
CID 155381184
ethane;3-phenylpropanoyl chloride
CID 90742356
18,18-dimethyl-19-phenylnonadecanoyl chloride
CID 141137071
4-amino-2-benzylbutanoic acid
CID 16679765
(3-chloro-3-oxopropyl)-(2,3-diphenylpropyl)carbamic acid
CID 87354497

Frequently Asked Questions

What is the IUPAC name of 2-benzylhexanedioyl dichloride?
The IUPAC name of 2-benzylhexanedioyl dichloride (CID 87257530) is 2-benzylhexanedioyl dichloride.
What is the SMILES notation for 2-benzylhexanedioyl dichloride?
The canonical SMILES for 2-benzylhexanedioyl dichloride is O=C(Cl)CCCC(Cc1ccccc1)C(=O)Cl.
What is the InChIKey of 2-benzylhexanedioyl dichloride?
The InChIKey is SFLNGGCLUZYJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2/c14-12(16)8-4-7-11(13(15)17)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 2-benzylhexanedioyl dichloride?
2-benzylhexanedioyl dichloride has a molecular weight of 273.16 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylhexanedioyl dichloride is sourced from PubChem (CID 87257530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).