1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol

C16H28BrClO2 — CID 88744708

IUPAC1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol
SMILESCC(C)=CCCC(O)C(Cl)CC(C)CCCC(O)=CBr
InChIInChI=1S/C16H28BrClO2/c1-12(2)6-4-9-16(20)15(18)10-13(3)7-5-8-14(19)11-17/h6,11,13,15-16,19-20H,4-5,7-10H2,1-3H3
InChIKeyYKXOBYFFMTXXAC-UHFFFAOYSA-N
MW367.76 g/mol
LogP5.69
Rot. Bonds10

About 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol

1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol (PubChem CID 88744708) has the molecular formula C16H28BrClO2 and a molecular weight of 367.76 g/mol. Its IUPAC name is 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol.

Molecular Properties

Compound Name1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol
PubChem CID88744708
Molecular FormulaC16H28BrClO2
Molecular Weight367.76 g/mol
Exact Mass366.10
IUPAC Name1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol
SMILESCC(C)=CCCC(O)C(Cl)CC(C)CCCC(O)=CBr
InChIInChI=1S/C16H28BrClO2/c1-12(2)6-4-9-16(20)15(18)10-13(3)7-5-8-14(19)11-17/h6,11,13,15-16,19-20H,4-5,7-10H2,1-3H3
InChIKeyYKXOBYFFMTXXAC-UHFFFAOYSA-N
XLogP5.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol 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 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol?
The IUPAC name of 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol (CID 88744708) is 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol.
What is the SMILES notation for 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol?
The canonical SMILES for 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol is CC(C)=CCCC(O)C(Cl)CC(C)CCCC(O)=CBr.
What is the InChIKey of 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol?
The InChIKey is YKXOBYFFMTXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrClO2/c1-12(2)6-4-9-16(20)15(18)10-13(3)7-5-8-14(19)11-17/h6,11,13,15-16,19-20H,4-5,7-10H2,1-3H3.
What are the key properties of 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol?
1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol has a molecular weight of 367.76 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8-chloro-6,13-dimethyltetradeca-1,12-diene-2,9-diol is sourced from PubChem (CID 88744708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).