methyl 2-(bromomethyl)-5-phenylpentanoate

C13H17BrO2 — CID 18533004

IUPACmethyl 2-(bromomethyl)-5-phenylpentanoate
SMILESCOC(=O)C(CBr)CCCc1ccccc1
InChIInChI=1S/C13H17BrO2/c1-16-13(15)12(10-14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3
InChIKeyMETCVQAYKKZJLQ-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-(bromomethyl)-5-phenylpentanoate

methyl 2-(bromomethyl)-5-phenylpentanoate (PubChem CID 18533004) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-phenylpentanoate
PubChem CID18533004
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Namemethyl 2-(bromomethyl)-5-phenylpentanoate
SMILESCOC(=O)C(CBr)CCCc1ccccc1
InChIInChI=1S/C13H17BrO2/c1-16-13(15)12(10-14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3
InChIKeyMETCVQAYKKZJLQ-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.19
H-Bond Donors ≤ 50
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 methyl 2-(bromomethyl)-5-phenylpentanoate?
The IUPAC name of methyl 2-(bromomethyl)-5-phenylpentanoate (CID 18533004) is methyl 2-(bromomethyl)-5-phenylpentanoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-phenylpentanoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-phenylpentanoate is COC(=O)C(CBr)CCCc1ccccc1.
What is the InChIKey of methyl 2-(bromomethyl)-5-phenylpentanoate?
The InChIKey is METCVQAYKKZJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-16-13(15)12(10-14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3.
What are the key properties of methyl 2-(bromomethyl)-5-phenylpentanoate?
methyl 2-(bromomethyl)-5-phenylpentanoate has a molecular weight of 285.18 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-phenylpentanoate is sourced from PubChem (CID 18533004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).