octyl (2R)-2-bromo-2-phenylacetate

C16H23BrO2 — CID 101234895

IUPACoctyl (2R)-2-bromo-2-phenylacetate
SMILESCCCCCCCCOC(=O)[C@H](Br)c1ccccc1
InChIInChI=1S/C16H23BrO2/c1-2-3-4-5-6-10-13-19-16(18)15(17)14-11-8-7-9-12-14/h7-9,11-12,15H,2-6,10,13H2,1H3/t15-/m1/s1
InChIKeyRILZCENGSUVURH-OAHLLOKOSA-N
MW327.26 g/mol
LogP5.03
Rot. Bonds9

About octyl (2R)-2-bromo-2-phenylacetate

octyl (2R)-2-bromo-2-phenylacetate (PubChem CID 101234895) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is octyl (2R)-2-bromo-2-phenylacetate.

Molecular Properties

Compound Nameoctyl (2R)-2-bromo-2-phenylacetate
PubChem CID101234895
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Nameoctyl (2R)-2-bromo-2-phenylacetate
SMILESCCCCCCCCOC(=O)[C@H](Br)c1ccccc1
InChIInChI=1S/C16H23BrO2/c1-2-3-4-5-6-10-13-19-16(18)15(17)14-11-8-7-9-12-14/h7-9,11-12,15H,2-6,10,13H2,1H3/t15-/m1/s1
InChIKeyRILZCENGSUVURH-OAHLLOKOSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.26
LogP ≤ 55.03
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

dihexyl 2-phenylpropanedioate
CID 19931020
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
pentyl (2S)-2-phenylpropanoate
CID 70845237
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
heptyl 2-phenylhexanoate
CID 67351180
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
butyl 2-phenyltetradecanoate
CID 70564720
heptyl 1-phenylpropyl carbonate
CID 67180028

Frequently Asked Questions

What is the IUPAC name of octyl (2R)-2-bromo-2-phenylacetate?
The IUPAC name of octyl (2R)-2-bromo-2-phenylacetate (CID 101234895) is octyl (2R)-2-bromo-2-phenylacetate.
What is the SMILES notation for octyl (2R)-2-bromo-2-phenylacetate?
The canonical SMILES for octyl (2R)-2-bromo-2-phenylacetate is CCCCCCCCOC(=O)[C@H](Br)c1ccccc1.
What is the InChIKey of octyl (2R)-2-bromo-2-phenylacetate?
The InChIKey is RILZCENGSUVURH-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-2-3-4-5-6-10-13-19-16(18)15(17)14-11-8-7-9-12-14/h7-9,11-12,15H,2-6,10,13H2,1H3/t15-/m1/s1.
What are the key properties of octyl (2R)-2-bromo-2-phenylacetate?
octyl (2R)-2-bromo-2-phenylacetate has a molecular weight of 327.26 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2R)-2-bromo-2-phenylacetate is sourced from PubChem (CID 101234895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).