pentyl (2R)-2-hydroxy-2-phenylacetate

C13H18O3 — CID 67071786

IUPACpentyl (2R)-2-hydroxy-2-phenylacetate
SMILESCCCCCOC(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-10-16-13(15)12(14)11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7,10H2,1H3/t12-/m1/s1
InChIKeyNGKXTAOKHBDGFU-GFCCVEGCSA-N
MW222.28 g/mol
LogP2.45
Rot. Bonds6

About pentyl (2R)-2-hydroxy-2-phenylacetate

pentyl (2R)-2-hydroxy-2-phenylacetate (PubChem CID 67071786) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is pentyl (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namepentyl (2R)-2-hydroxy-2-phenylacetate
PubChem CID67071786
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepentyl (2R)-2-hydroxy-2-phenylacetate
SMILESCCCCCOC(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-10-16-13(15)12(14)11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7,10H2,1H3/t12-/m1/s1
InChIKeyNGKXTAOKHBDGFU-GFCCVEGCSA-N
XLogP2.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(2-hydroxy-2-phenylacetyl)oxydecyl 2-hydroxy-2-phenylacetate
CID 123268996
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
nonyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
CID 67727655
pentyl (2S)-2-phenylpropanoate
CID 70845237
dihexyl 2-phenylpropanedioate
CID 19931020
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
hexyl carbamate;2-hydroxy-1,2-diphenylethanone
CID 138541446
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335

Frequently Asked Questions

What is the IUPAC name of pentyl (2R)-2-hydroxy-2-phenylacetate?
The IUPAC name of pentyl (2R)-2-hydroxy-2-phenylacetate (CID 67071786) is pentyl (2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for pentyl (2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for pentyl (2R)-2-hydroxy-2-phenylacetate is CCCCCOC(=O)[C@H](O)c1ccccc1.
What is the InChIKey of pentyl (2R)-2-hydroxy-2-phenylacetate?
The InChIKey is NGKXTAOKHBDGFU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-7-10-16-13(15)12(14)11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7,10H2,1H3/t12-/m1/s1.
What are the key properties of pentyl (2R)-2-hydroxy-2-phenylacetate?
pentyl (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 222.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 67071786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).