pentadecan-3-yl 2-bromoacetate

C17H33BrO2 — CID 536337

IUPACpentadecan-3-yl 2-bromoacetate
SMILESCCCCCCCCCCCCC(CC)OC(=O)CBr
InChIInChI=1S/C17H33BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-16(4-2)20-17(19)15-18/h16H,3-15H2,1-2H3
InChIKeyVFUWZDWENHTLQQ-UHFFFAOYSA-N
MW349.35 g/mol
LogP6.01
Rot. Bonds14

About pentadecan-3-yl 2-bromoacetate

pentadecan-3-yl 2-bromoacetate (PubChem CID 536337) has the molecular formula C17H33BrO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is pentadecan-3-yl 2-bromoacetate.

Molecular Properties

Compound Namepentadecan-3-yl 2-bromoacetate
PubChem CID536337
Molecular FormulaC17H33BrO2
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Namepentadecan-3-yl 2-bromoacetate
SMILESCCCCCCCCCCCCC(CC)OC(=O)CBr
InChIInChI=1S/C17H33BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-16(4-2)20-17(19)15-18/h16H,3-15H2,1-2H3
InChIKeyVFUWZDWENHTLQQ-UHFFFAOYSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.35
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentadecan-3-yl 2-bromoacetate 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 pentadecan-3-yl 2-bromoacetate?
The IUPAC name of pentadecan-3-yl 2-bromoacetate (CID 536337) is pentadecan-3-yl 2-bromoacetate.
What is the SMILES notation for pentadecan-3-yl 2-bromoacetate?
The canonical SMILES for pentadecan-3-yl 2-bromoacetate is CCCCCCCCCCCCC(CC)OC(=O)CBr.
What is the InChIKey of pentadecan-3-yl 2-bromoacetate?
The InChIKey is VFUWZDWENHTLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BrO2/c1-3-5-6-7-8-9-10-11-12-13-14-16(4-2)20-17(19)15-18/h16H,3-15H2,1-2H3.
What are the key properties of pentadecan-3-yl 2-bromoacetate?
pentadecan-3-yl 2-bromoacetate has a molecular weight of 349.35 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-3-yl 2-bromoacetate is sourced from PubChem (CID 536337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).