3-butylnonanoyl chloride

C13H25ClO — CID 170901322

IUPAC3-butylnonanoyl chloride
SMILESCCCCCCC(CCCC)CC(=O)Cl
InChIInChI=1S/C13H25ClO/c1-3-5-7-8-10-12(9-6-4-2)11-13(14)15/h12H,3-11H2,1-2H3
InChIKeyXBENFRPEKROFBJ-UHFFFAOYSA-N
MW232.79 g/mol
LogP4.92
Rot. Bonds10

About 3-butylnonanoyl chloride

3-butylnonanoyl chloride (PubChem CID 170901322) has the molecular formula C13H25ClO and a molecular weight of 232.79 g/mol. Its IUPAC name is 3-butylnonanoyl chloride.

Molecular Properties

Compound Name3-butylnonanoyl chloride
PubChem CID170901322
Molecular FormulaC13H25ClO
Molecular Weight232.79 g/mol
Exact Mass232.16
IUPAC Name3-butylnonanoyl chloride
SMILESCCCCCCC(CCCC)CC(=O)Cl
InChIInChI=1S/C13H25ClO/c1-3-5-7-8-10-12(9-6-4-2)11-13(14)15/h12H,3-11H2,1-2H3
InChIKeyXBENFRPEKROFBJ-UHFFFAOYSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.79
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-tetradecyloctadecanoic acid
CID 18954670
3-tetradecylheptadecanamide
CID 89491134
ethyl 3-butylnonanoate
CID 131636821
nonyl 3-butyloctadecanoate
CID 175017137
3-heptylpentanedioic acid
CID 14574131
2-butyloctanoyl chloride
CID 22341435
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035
6-butylhenicosane
CID 91802566
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
butyl 3-dodecylheptadecanoate
CID 23148765

Frequently Asked Questions

What is the IUPAC name of 3-butylnonanoyl chloride?
The IUPAC name of 3-butylnonanoyl chloride (CID 170901322) is 3-butylnonanoyl chloride.
What is the SMILES notation for 3-butylnonanoyl chloride?
The canonical SMILES for 3-butylnonanoyl chloride is CCCCCCC(CCCC)CC(=O)Cl.
What is the InChIKey of 3-butylnonanoyl chloride?
The InChIKey is XBENFRPEKROFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClO/c1-3-5-7-8-10-12(9-6-4-2)11-13(14)15/h12H,3-11H2,1-2H3.
What are the key properties of 3-butylnonanoyl chloride?
3-butylnonanoyl chloride has a molecular weight of 232.79 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylnonanoyl chloride is sourced from PubChem (CID 170901322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).