phenyl (3S)-3-hydroxyhexanoate

C12H16O3 — CID 15933496

IUPACphenyl (3S)-3-hydroxyhexanoate
SMILESCCC[C@H](O)CC(=O)Oc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-6-10(13)9-12(14)15-11-7-4-3-5-8-11/h3-5,7-8,10,13H,2,6,9H2,1H3/t10-/m0/s1
InChIKeyKBAQVHHXBXRVNK-JTQLQIEISA-N
MW208.26 g/mol
LogP2.14
Rot. Bonds5

About phenyl (3S)-3-hydroxyhexanoate

phenyl (3S)-3-hydroxyhexanoate (PubChem CID 15933496) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is phenyl (3S)-3-hydroxyhexanoate.

Molecular Properties

Compound Namephenyl (3S)-3-hydroxyhexanoate
PubChem CID15933496
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namephenyl (3S)-3-hydroxyhexanoate
SMILESCCC[C@H](O)CC(=O)Oc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-6-10(13)9-12(14)15-11-7-4-3-5-8-11/h3-5,7-8,10,13H,2,6,9H2,1H3/t10-/m0/s1
InChIKeyKBAQVHHXBXRVNK-JTQLQIEISA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-hydroxyheptanoate
CID 174418768
phenyl 3-hydroxybutanoate
CID 15128113
phenyl 3-(2-phenylethyl)hexanoate
CID 57078711
[(2R)-2-hydroxy-4-oxo-4-phenoxybutyl]-tris(trideuteriomethyl)azanium
CID 171381217
phenyl 4-hydroxyoctanoate
CID 174869154
phenyl 2-hydroxypentanoate
CID 141237122
phenyl 3-methylundecanoate
CID 175110466
phenyl butanoate
CID 20354
CID 172745992
CID 172745992
phenyl 3-ethylpentadecanoate
CID 70007424
phenyl propanoate
CID 161258381
phenyl butanoate;zirconium
CID 175596905

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-hydroxyhexanoate?
The IUPAC name of phenyl (3S)-3-hydroxyhexanoate (CID 15933496) is phenyl (3S)-3-hydroxyhexanoate.
What is the SMILES notation for phenyl (3S)-3-hydroxyhexanoate?
The canonical SMILES for phenyl (3S)-3-hydroxyhexanoate is CCC[C@H](O)CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl (3S)-3-hydroxyhexanoate?
The InChIKey is KBAQVHHXBXRVNK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O3/c1-2-6-10(13)9-12(14)15-11-7-4-3-5-8-11/h3-5,7-8,10,13H,2,6,9H2,1H3/t10-/m0/s1.
What are the key properties of phenyl (3S)-3-hydroxyhexanoate?
phenyl (3S)-3-hydroxyhexanoate has a molecular weight of 208.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-hydroxyhexanoate is sourced from PubChem (CID 15933496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).