benzyl (3S)-3-hydroxypentanoate

C12H16O3 — CID 131888436

IUPACbenzyl (3S)-3-hydroxypentanoate
SMILESCC[C@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyXHAUWJOVYCAKFT-NSHDSACASA-N
MW208.26 g/mol
LogP1.89
Rot. Bonds5

About benzyl (3S)-3-hydroxypentanoate

benzyl (3S)-3-hydroxypentanoate (PubChem CID 131888436) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is benzyl (3S)-3-hydroxypentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-hydroxypentanoate
PubChem CID131888436
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namebenzyl (3S)-3-hydroxypentanoate
SMILESCC[C@H](O)CC(=O)OCc1ccccc1
InChIInChI=1S/C12H16O3/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1
InChIKeyXHAUWJOVYCAKFT-NSHDSACASA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane
CID 160696526
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl 3-hydroxypentanoate;benzyl 3-[[(2S)-1-oxopropan-2-yl]amino]oxypentanoate
CID 161423785
6-O-benzyl 1-O-methyl 3-hydroxyhexanedioate
CID 24978294

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-hydroxypentanoate?
The IUPAC name of benzyl (3S)-3-hydroxypentanoate (CID 131888436) is benzyl (3S)-3-hydroxypentanoate.
What is the SMILES notation for benzyl (3S)-3-hydroxypentanoate?
The canonical SMILES for benzyl (3S)-3-hydroxypentanoate is CC[C@H](O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-hydroxypentanoate?
The InChIKey is XHAUWJOVYCAKFT-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/t11-/m0/s1.
What are the key properties of benzyl (3S)-3-hydroxypentanoate?
benzyl (3S)-3-hydroxypentanoate has a molecular weight of 208.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-hydroxypentanoate is sourced from PubChem (CID 131888436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).