hexyl (2R)-2-phenylbutanoate

C16H24O2 — CID 10729236

IUPAChexyl (2R)-2-phenylbutanoate
SMILESCCCCCCOC(=O)[C@H](CC)c1ccccc1
InChIInChI=1S/C16H24O2/c1-3-5-6-10-13-18-16(17)15(4-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3/t15-/m1/s1
InChIKeyIZZRASDRHNCNSR-OAHLLOKOSA-N
MW248.37 g/mol
LogP4.30
Rot. Bonds8

About hexyl (2R)-2-phenylbutanoate

hexyl (2R)-2-phenylbutanoate (PubChem CID 10729236) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is hexyl (2R)-2-phenylbutanoate.

Molecular Properties

Compound Namehexyl (2R)-2-phenylbutanoate
PubChem CID10729236
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namehexyl (2R)-2-phenylbutanoate
SMILESCCCCCCOC(=O)[C@H](CC)c1ccccc1
InChIInChI=1S/C16H24O2/c1-3-5-6-10-13-18-16(17)15(4-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3/t15-/m1/s1
InChIKeyIZZRASDRHNCNSR-OAHLLOKOSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

nonyl 2-phenylbutanoate
CID 91710335
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
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
ethyl 2-phenylbutanoate;sulfane
CID 174662373
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895

Frequently Asked Questions

What is the IUPAC name of hexyl (2R)-2-phenylbutanoate?
The IUPAC name of hexyl (2R)-2-phenylbutanoate (CID 10729236) is hexyl (2R)-2-phenylbutanoate.
What is the SMILES notation for hexyl (2R)-2-phenylbutanoate?
The canonical SMILES for hexyl (2R)-2-phenylbutanoate is CCCCCCOC(=O)[C@H](CC)c1ccccc1.
What is the InChIKey of hexyl (2R)-2-phenylbutanoate?
The InChIKey is IZZRASDRHNCNSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-5-6-10-13-18-16(17)15(4-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3/t15-/m1/s1.
What are the key properties of hexyl (2R)-2-phenylbutanoate?
hexyl (2R)-2-phenylbutanoate has a molecular weight of 248.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2R)-2-phenylbutanoate is sourced from PubChem (CID 10729236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).