dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate

C25H42Br2O4 — CID 142727753

IUPACdioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C2CC(C(Br)C2Br)C1C(=O)OCCCCCCCC
InChIInChI=1S/C25H42Br2O4/c1-3-5-7-9-11-13-15-30-24(28)20-18-17-19(23(27)22(18)26)21(20)25(29)31-16-14-12-10-8-6-4-2/h18-23H,3-17H2,1-2H3
InChIKeyBTMFFLYNXFNSMR-UHFFFAOYSA-N
MW566.42 g/mol
LogP7.20
Rot. Bonds16

About dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate

dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 142727753) has the molecular formula C25H42Br2O4 and a molecular weight of 566.42 g/mol. Its IUPAC name is dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID142727753
Molecular FormulaC25H42Br2O4
Molecular Weight566.42 g/mol
Exact Mass564.14
IUPAC Namedioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCCCCCCCCOC(=O)C1C2CC(C(Br)C2Br)C1C(=O)OCCCCCCCC
InChIInChI=1S/C25H42Br2O4/c1-3-5-7-9-11-13-15-30-24(28)20-18-17-19(23(27)22(18)26)21(20)25(29)31-16-14-12-10-8-6-4-2/h18-23H,3-17H2,1-2H3
InChIKeyBTMFFLYNXFNSMR-UHFFFAOYSA-N
XLogP7.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
dioctyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593923
ditridecyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101310531
didodecyl (1R,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 44593925
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693

Frequently Asked Questions

What is the IUPAC name of dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 142727753) is dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate is CCCCCCCCOC(=O)C1C2CC(C(Br)C2Br)C1C(=O)OCCCCCCCC.
What is the InChIKey of dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is BTMFFLYNXFNSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42Br2O4/c1-3-5-7-9-11-13-15-30-24(28)20-18-17-19(23(27)22(18)26)21(20)25(29)31-16-14-12-10-8-6-4-2/h18-23H,3-17H2,1-2H3.
What are the key properties of dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate?
dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 566.42 g/mol, XLogP of 7.20, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 5,6-dibromobicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 142727753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).