2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one

C12H21BrO2 — CID 67505081

IUPAC2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one
SMILESCCC(Br)CCC1C(=O)CCC1CCO
InChIInChI=1S/C12H21BrO2/c1-2-10(13)4-5-11-9(7-8-14)3-6-12(11)15/h9-11,14H,2-8H2,1H3
InChIKeyOHSPJLKGQWVQMH-UHFFFAOYSA-N
MW277.20 g/mol
LogP2.92
Rot. Bonds6

About 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one

2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one (PubChem CID 67505081) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one
PubChem CID67505081
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one
SMILESCCC(Br)CCC1C(=O)CCC1CCO
InChIInChI=1S/C12H21BrO2/c1-2-10(13)4-5-11-9(7-8-14)3-6-12(11)15/h9-11,14H,2-8H2,1H3
InChIKeyOHSPJLKGQWVQMH-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one?
The IUPAC name of 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one (CID 67505081) is 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one.
What is the SMILES notation for 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one?
The canonical SMILES for 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one is CCC(Br)CCC1C(=O)CCC1CCO.
What is the InChIKey of 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one?
The InChIKey is OHSPJLKGQWVQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-2-10(13)4-5-11-9(7-8-14)3-6-12(11)15/h9-11,14H,2-8H2,1H3.
What are the key properties of 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one?
2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one has a molecular weight of 277.20 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopentyl)-3-(2-hydroxyethyl)cyclopentan-1-one is sourced from PubChem (CID 67505081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).