pentanoyl chloride

C5H8ClO+ — CID 123921779

IUPACpentanoyl chloride
SMILES[CH2+]CCCC(=O)Cl
InChIInChI=1S/C5H8ClO/c1-2-3-4-5(6)7/h1-4H2/q+1
InChIKeyIOAVUBIAEITRDQ-UHFFFAOYSA-N
MW119.57 g/mol
LogP1.76
Rot. Bonds3

About pentanoyl chloride

pentanoyl chloride (PubChem CID 123921779) has the molecular formula C5H8ClO+ and a molecular weight of 119.57 g/mol. Its IUPAC name is pentanoyl chloride.

Molecular Properties

Compound Namepentanoyl chloride
PubChem CID123921779
Molecular FormulaC5H8ClO+
Molecular Weight119.57 g/mol
Exact Mass119.03
IUPAC Namepentanoyl chloride
SMILES[CH2+]CCCC(=O)Cl
InChIInChI=1S/C5H8ClO/c1-2-3-4-5(6)7/h1-4H2/q+1
InChIKeyIOAVUBIAEITRDQ-UHFFFAOYSA-N
XLogP1.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.57
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze pentanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentanoyl chloride?
The IUPAC name of pentanoyl chloride (CID 123921779) is pentanoyl chloride.
What is the SMILES notation for pentanoyl chloride?
The canonical SMILES for pentanoyl chloride is [CH2+]CCCC(=O)Cl.
What is the InChIKey of pentanoyl chloride?
The InChIKey is IOAVUBIAEITRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClO/c1-2-3-4-5(6)7/h1-4H2/q+1.
What are the key properties of pentanoyl chloride?
pentanoyl chloride has a molecular weight of 119.57 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoyl chloride is sourced from PubChem (CID 123921779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).