pentyl 1,2-dibromocyclopentane-1-carboxylate

C11H18Br2O2 — CID 86197535

IUPACpentyl 1,2-dibromocyclopentane-1-carboxylate
SMILESCCCCCOC(=O)C1(Br)CCCC1Br
InChIInChI=1S/C11H18Br2O2/c1-2-3-4-8-15-10(14)11(13)7-5-6-9(11)12/h9H,2-8H2,1H3
InChIKeyIPOMJMLMHWFSBY-UHFFFAOYSA-N
MW342.07 g/mol
LogP3.80
Rot. Bonds5

About pentyl 1,2-dibromocyclopentane-1-carboxylate

pentyl 1,2-dibromocyclopentane-1-carboxylate (PubChem CID 86197535) has the molecular formula C11H18Br2O2 and a molecular weight of 342.07 g/mol. Its IUPAC name is pentyl 1,2-dibromocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepentyl 1,2-dibromocyclopentane-1-carboxylate
PubChem CID86197535
Molecular FormulaC11H18Br2O2
Molecular Weight342.07 g/mol
Exact Mass339.97
IUPAC Namepentyl 1,2-dibromocyclopentane-1-carboxylate
SMILESCCCCCOC(=O)C1(Br)CCCC1Br
InChIInChI=1S/C11H18Br2O2/c1-2-3-4-8-15-10(14)11(13)7-5-6-9(11)12/h9H,2-8H2,1H3
InChIKeyIPOMJMLMHWFSBY-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.07
LogP ≤ 53.80
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'}

Analyze pentyl 1,2-dibromocyclopentane-1-carboxylate 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

dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
heptyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 61302079
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate
CID 565333
dioctyl 1-methylcyclohexane-1,2-dicarboxylate
CID 20552029

Frequently Asked Questions

What is the IUPAC name of pentyl 1,2-dibromocyclopentane-1-carboxylate?
The IUPAC name of pentyl 1,2-dibromocyclopentane-1-carboxylate (CID 86197535) is pentyl 1,2-dibromocyclopentane-1-carboxylate.
What is the SMILES notation for pentyl 1,2-dibromocyclopentane-1-carboxylate?
The canonical SMILES for pentyl 1,2-dibromocyclopentane-1-carboxylate is CCCCCOC(=O)C1(Br)CCCC1Br.
What is the InChIKey of pentyl 1,2-dibromocyclopentane-1-carboxylate?
The InChIKey is IPOMJMLMHWFSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br2O2/c1-2-3-4-8-15-10(14)11(13)7-5-6-9(11)12/h9H,2-8H2,1H3.
What are the key properties of pentyl 1,2-dibromocyclopentane-1-carboxylate?
pentyl 1,2-dibromocyclopentane-1-carboxylate has a molecular weight of 342.07 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1,2-dibromocyclopentane-1-carboxylate is sourced from PubChem (CID 86197535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).