pentyl (2S)-2-phenylpropanoate

C14H20O2 — CID 70845237

IUPACpentyl (2S)-2-phenylpropanoate
SMILESCCCCCOC(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C14H20O2/c1-3-4-8-11-16-14(15)12(2)13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m0/s1
InChIKeyHDVFGKKFXKECPD-LBPRGKRZSA-N
MW220.31 g/mol
LogP3.52
Rot. Bonds6

About pentyl (2S)-2-phenylpropanoate

pentyl (2S)-2-phenylpropanoate (PubChem CID 70845237) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is pentyl (2S)-2-phenylpropanoate.

Molecular Properties

Compound Namepentyl (2S)-2-phenylpropanoate
PubChem CID70845237
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namepentyl (2S)-2-phenylpropanoate
SMILESCCCCCOC(=O)[C@@H](C)c1ccccc1
InChIInChI=1S/C14H20O2/c1-3-4-8-11-16-14(15)12(2)13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m0/s1
InChIKeyHDVFGKKFXKECPD-LBPRGKRZSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.52
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

propyl (2R)-2-phenylpropanoate
CID 14926551
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
ethyl (2S)-2-phenylpropanoate
CID 7204861
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
heptyl 2-phenylhexanoate
CID 67351180
octyl 3-methoxy-2-phenylpropanoate
CID 138629513

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-2-phenylpropanoate?
The IUPAC name of pentyl (2S)-2-phenylpropanoate (CID 70845237) is pentyl (2S)-2-phenylpropanoate.
What is the SMILES notation for pentyl (2S)-2-phenylpropanoate?
The canonical SMILES for pentyl (2S)-2-phenylpropanoate is CCCCCOC(=O)[C@@H](C)c1ccccc1.
What is the InChIKey of pentyl (2S)-2-phenylpropanoate?
The InChIKey is HDVFGKKFXKECPD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-4-8-11-16-14(15)12(2)13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3/t12-/m0/s1.
What are the key properties of pentyl (2S)-2-phenylpropanoate?
pentyl (2S)-2-phenylpropanoate has a molecular weight of 220.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-2-phenylpropanoate is sourced from PubChem (CID 70845237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).