1,25-dibromopentacos-12-ene

C25H48Br2 — CID 168864699

IUPAC1,25-dibromopentacos-12-ene
SMILESBrCCCCCCCCCCCC=CCCCCCCCCCCCCBr
InChIInChI=1S/C25H48Br2/c26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27/h1-2H,3-25H2
InChIKeyQSTQHFJTSXSJJE-UHFFFAOYSA-N
MW508.47 g/mol
LogP10.52
Rot. Bonds23

About 1,25-dibromopentacos-12-ene

1,25-dibromopentacos-12-ene (PubChem CID 168864699) has the molecular formula C25H48Br2 and a molecular weight of 508.47 g/mol. Its IUPAC name is 1,25-dibromopentacos-12-ene.

Molecular Properties

Compound Name1,25-dibromopentacos-12-ene
PubChem CID168864699
Molecular FormulaC25H48Br2
Molecular Weight508.47 g/mol
Exact Mass506.21
IUPAC Name1,25-dibromopentacos-12-ene
SMILESBrCCCCCCCCCCCC=CCCCCCCCCCCCCBr
InChIInChI=1S/C25H48Br2/c26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27/h1-2H,3-25H2
InChIKeyQSTQHFJTSXSJJE-UHFFFAOYSA-N
XLogP10.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,25-dibromopentacos-12-ene 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

1,12-dibromododec-2-ene
CID 54440565
1,7-dibromohept-2-ene
CID 171472304
(Z)-12-bromododec-3-en-1-ol
CID 163205087
(E)-17-bromoheptadec-3-en-1-ol
CID 163204836
(Z)-16-bromohexadec-5-ene
CID 11645149
(Z)-1-bromotetradec-6-ene
CID 58641109
(E)-18-bromooctadec-6-ene
CID 10711567
(E)-15-bromopentadec-5-ene
CID 14309355
(Z)-21-bromohenicos-11-en-1-ol
CID 134982012
(E)-12-bromododec-3-ene
CID 20561604
9-bromo-1-iodonon-2-ene
CID 171472261
10-bromo-1-(10-bromodec-3-enoxy)dec-3-ene
CID 91039228

Frequently Asked Questions

What is the IUPAC name of 1,25-dibromopentacos-12-ene?
The IUPAC name of 1,25-dibromopentacos-12-ene (CID 168864699) is 1,25-dibromopentacos-12-ene.
What is the SMILES notation for 1,25-dibromopentacos-12-ene?
The canonical SMILES for 1,25-dibromopentacos-12-ene is BrCCCCCCCCCCCC=CCCCCCCCCCCCCBr.
What is the InChIKey of 1,25-dibromopentacos-12-ene?
The InChIKey is QSTQHFJTSXSJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48Br2/c26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27/h1-2H,3-25H2.
What are the key properties of 1,25-dibromopentacos-12-ene?
1,25-dibromopentacos-12-ene has a molecular weight of 508.47 g/mol, XLogP of 10.52, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,25-dibromopentacos-12-ene is sourced from PubChem (CID 168864699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).