3-bromopropyl cyclopentanecarboxylate

C9H15BrO2 — CID 10776091

IUPAC3-bromopropyl cyclopentanecarboxylate
SMILESO=C(OCCCBr)C1CCCC1
InChIInChI=1S/C9H15BrO2/c10-6-3-7-12-9(11)8-4-1-2-5-8/h8H,1-7H2
InChIKeyGOWAGVBZYKAUHY-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.50
Rot. Bonds4

About 3-bromopropyl cyclopentanecarboxylate

3-bromopropyl cyclopentanecarboxylate (PubChem CID 10776091) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-bromopropyl cyclopentanecarboxylate.

Molecular Properties

Compound Name3-bromopropyl cyclopentanecarboxylate
PubChem CID10776091
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name3-bromopropyl cyclopentanecarboxylate
SMILESO=C(OCCCBr)C1CCCC1
InChIInChI=1S/C9H15BrO2/c10-6-3-7-12-9(11)8-4-1-2-5-8/h8H,1-7H2
InChIKeyGOWAGVBZYKAUHY-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.50
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'}

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Related Compounds

Ethyl cyclopentanecarboxylate
CID 79550
Ethyl 1-bromocyclopentane-1-carboxylate
CID 15301050
Methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate
CID 23384149
Methyl 3-bromocyclopentane-1-carboxylate
CID 58404555
Ethyl6-bromo-4,4-dimethylhexanoate
CID 155943693
Ethyl 6-bromo-4-methylhexanoate
CID 155973681
Ethyl 2-bromo-2-cyclopentylacetate
CID 15070282
Methyl 6-bromo-2-methylhexanoate
CID 15681402
(R)-Ethyl 3-(bromomethyl)hexanoate
CID 118989780
6-Bromohexanoic acid, 2-methylpentyl ester
CID 91698499
5-Bromopentanoic acid, 2-ethylhexyl ester
CID 543887
6-Bromohexanoic acid, 2-ethylhexyl ester
CID 551003

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl cyclopentanecarboxylate?
The IUPAC name of 3-bromopropyl cyclopentanecarboxylate (CID 10776091) is 3-bromopropyl cyclopentanecarboxylate.
What is the SMILES notation for 3-bromopropyl cyclopentanecarboxylate?
The canonical SMILES for 3-bromopropyl cyclopentanecarboxylate is O=C(OCCCBr)C1CCCC1.
What is the InChIKey of 3-bromopropyl cyclopentanecarboxylate?
The InChIKey is GOWAGVBZYKAUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c10-6-3-7-12-9(11)8-4-1-2-5-8/h8H,1-7H2.
What are the key properties of 3-bromopropyl cyclopentanecarboxylate?
3-bromopropyl cyclopentanecarboxylate has a molecular weight of 235.12 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl cyclopentanecarboxylate is sourced from PubChem (CID 10776091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).