phenyl 2,6-dibromohexanoate

C12H14Br2O2 — CID 22111697

IUPACphenyl 2,6-dibromohexanoate
SMILESO=C(Oc1ccccc1)C(Br)CCCCBr
InChIInChI=1S/C12H14Br2O2/c13-9-5-4-8-11(14)12(15)16-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyDXFWWQBKZRGPEG-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.92
Rot. Bonds6

About phenyl 2,6-dibromohexanoate

phenyl 2,6-dibromohexanoate (PubChem CID 22111697) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is phenyl 2,6-dibromohexanoate.

Molecular Properties

Compound Namephenyl 2,6-dibromohexanoate
PubChem CID22111697
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Namephenyl 2,6-dibromohexanoate
SMILESO=C(Oc1ccccc1)C(Br)CCCCBr
InChIInChI=1S/C12H14Br2O2/c13-9-5-4-8-11(14)12(15)16-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyDXFWWQBKZRGPEG-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2,6-dibromohexanoate 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

phenyl N-(3-bromopropyl)carbamate
CID 142499000
phenyl 2-bromo-2-chloroacetate
CID 174609883
2-bromohexanoyl benzenecarboperoxoate
CID 19863301
phenyl 2-bromo-3-methylbutanoate
CID 11832060
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
6-bromohexan-2-yloxybenzene
CID 150425058
phenyl 2-ethoxyhexanoate
CID 174752076
phenyl 2-ethyloctanoate
CID 54211656
phenyl 3-bromo-2-methylpentanoate
CID 151877652
diphenyl 2-(3-phenylpropyl)propanedioate
CID 141391929
(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
phenyl 2-ethylhexanoate
CID 11106897

Frequently Asked Questions

What is the IUPAC name of phenyl 2,6-dibromohexanoate?
The IUPAC name of phenyl 2,6-dibromohexanoate (CID 22111697) is phenyl 2,6-dibromohexanoate.
What is the SMILES notation for phenyl 2,6-dibromohexanoate?
The canonical SMILES for phenyl 2,6-dibromohexanoate is O=C(Oc1ccccc1)C(Br)CCCCBr.
What is the InChIKey of phenyl 2,6-dibromohexanoate?
The InChIKey is DXFWWQBKZRGPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c13-9-5-4-8-11(14)12(15)16-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2.
What are the key properties of phenyl 2,6-dibromohexanoate?
phenyl 2,6-dibromohexanoate has a molecular weight of 350.05 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,6-dibromohexanoate is sourced from PubChem (CID 22111697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).