pentadecan-5-yl 3-bromobenzoate

C22H35BrO2 — CID 603295

IUPACpentadecan-5-yl 3-bromobenzoate
SMILESCCCCCCCCCCC(CCCC)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H35BrO2/c1-3-5-7-8-9-10-11-12-17-21(16-6-4-2)25-22(24)19-14-13-15-20(23)18-19/h13-15,18,21H,3-12,16-17H2,1-2H3
InChIKeyMRNWCHWOHKNNLI-UHFFFAOYSA-N
MW411.42 g/mol
LogP7.70
Rot. Bonds14

About pentadecan-5-yl 3-bromobenzoate

pentadecan-5-yl 3-bromobenzoate (PubChem CID 603295) has the molecular formula C22H35BrO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is pentadecan-5-yl 3-bromobenzoate.

Molecular Properties

Compound Namepentadecan-5-yl 3-bromobenzoate
PubChem CID603295
Molecular FormulaC22H35BrO2
Molecular Weight411.42 g/mol
Exact Mass410.18
IUPAC Namepentadecan-5-yl 3-bromobenzoate
SMILESCCCCCCCCCCC(CCCC)OC(=O)c1cccc(Br)c1
InChIInChI=1S/C22H35BrO2/c1-3-5-7-8-9-10-11-12-17-21(16-6-4-2)25-22(24)19-14-13-15-20(23)18-19/h13-15,18,21H,3-12,16-17H2,1-2H3
InChIKeyMRNWCHWOHKNNLI-UHFFFAOYSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentadecan-5-yl 3-bromobenzoate 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

tridecan-5-yl 3-methylbenzoate
CID 531568
tridecan-5-yl 4-bromobenzoate
CID 603242
tetradecan-4-yl 3-methylbenzoate
CID 531571
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
decan-4-yl benzoate
CID 13141769
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
trihexadecan-8-yl benzene-1,2,4-tricarboxylate
CID 66685729
bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
CID 69419554
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
octan-3-yl benzoate
CID 12820016
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741

Frequently Asked Questions

What is the IUPAC name of pentadecan-5-yl 3-bromobenzoate?
The IUPAC name of pentadecan-5-yl 3-bromobenzoate (CID 603295) is pentadecan-5-yl 3-bromobenzoate.
What is the SMILES notation for pentadecan-5-yl 3-bromobenzoate?
The canonical SMILES for pentadecan-5-yl 3-bromobenzoate is CCCCCCCCCCC(CCCC)OC(=O)c1cccc(Br)c1.
What is the InChIKey of pentadecan-5-yl 3-bromobenzoate?
The InChIKey is MRNWCHWOHKNNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrO2/c1-3-5-7-8-9-10-11-12-17-21(16-6-4-2)25-22(24)19-14-13-15-20(23)18-19/h13-15,18,21H,3-12,16-17H2,1-2H3.
What are the key properties of pentadecan-5-yl 3-bromobenzoate?
pentadecan-5-yl 3-bromobenzoate has a molecular weight of 411.42 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-5-yl 3-bromobenzoate is sourced from PubChem (CID 603295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).