ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate

C16H23BrO2 — CID 21358801

IUPACethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(CBr)C(C)C
InChIInChI=1S/C16H23BrO2/c1-4-19-16(18)14(15(11-17)12(2)3)10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3
InChIKeyFFHKUXVSWYVNAV-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.08
Rot. Bonds7

About ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate

ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate (PubChem CID 21358801) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate
PubChem CID21358801
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Nameethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(CBr)C(C)C
InChIInChI=1S/C16H23BrO2/c1-4-19-16(18)14(15(11-17)12(2)3)10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3
InChIKeyFFHKUXVSWYVNAV-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.08
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 ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate (CID 21358801) is ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate is CCOC(=O)C(Cc1ccccc1)C(CBr)C(C)C.
What is the InChIKey of ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate?
The InChIKey is FFHKUXVSWYVNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-4-19-16(18)14(15(11-17)12(2)3)10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate?
ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate has a molecular weight of 327.26 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-(bromomethyl)-4-methylpentanoate is sourced from PubChem (CID 21358801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).