hexadecanoyl bromide

C16H31BrO — CID 10041615

IUPAChexadecanoyl bromide
SMILESCCCCCCCCCCCCCCCC(=O)Br
InChIInChI=1S/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3
InChIKeyYRWYFHQUSMOHMG-UHFFFAOYSA-N
MW319.33 g/mol
LogP6.39
Rot. Bonds14

About hexadecanoyl bromide

hexadecanoyl bromide (PubChem CID 10041615) has the molecular formula C16H31BrO and a molecular weight of 319.33 g/mol. Its IUPAC name is hexadecanoyl bromide.

Molecular Properties

Compound Namehexadecanoyl bromide
PubChem CID10041615
Molecular FormulaC16H31BrO
Molecular Weight319.33 g/mol
Exact Mass318.16
IUPAC Namehexadecanoyl bromide
SMILESCCCCCCCCCCCCCCCC(=O)Br
InChIInChI=1S/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3
InChIKeyYRWYFHQUSMOHMG-UHFFFAOYSA-N
XLogP6.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 56.39
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'}

Analyze hexadecanoyl bromide with MolForge

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

Launch Full Analysis

Related Compounds

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
nonatriacontane-16,17-dione
CID 175447711

Frequently Asked Questions

What is the IUPAC name of hexadecanoyl bromide?
The IUPAC name of hexadecanoyl bromide (CID 10041615) is hexadecanoyl bromide.
What is the SMILES notation for hexadecanoyl bromide?
The canonical SMILES for hexadecanoyl bromide is CCCCCCCCCCCCCCCC(=O)Br.
What is the InChIKey of hexadecanoyl bromide?
The InChIKey is YRWYFHQUSMOHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31BrO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3.
What are the key properties of hexadecanoyl bromide?
hexadecanoyl bromide has a molecular weight of 319.33 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl bromide is sourced from PubChem (CID 10041615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).