benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane

C16H24O4 — CID 160696526

IUPACbenzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane
SMILESCC[C@@H](O)CC(=O)OCc1ccccc1.CC[C@@H]1CO1
InChIInChI=1S/C12H16O3.C4H8O/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10;1-2-4-3-5-4/h3-7,11,13H,2,8-9H2,1H3;4H,2-3H2,1H3/t11-;4-/m11/s1
InChIKeyRQBKDVNKKDUHKT-GFEFYVLUSA-N
MW280.36 g/mol
LogP2.69
Rot. Bonds6

About benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane

benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane (PubChem CID 160696526) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane.

Molecular Properties

Compound Namebenzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane
PubChem CID160696526
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namebenzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane
SMILESCC[C@@H](O)CC(=O)OCc1ccccc1.CC[C@@H]1CO1
InChIInChI=1S/C12H16O3.C4H8O/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10;1-2-4-3-5-4/h3-7,11,13H,2,8-9H2,1H3;4H,2-3H2,1H3/t11-;4-/m11/s1
InChIKeyRQBKDVNKKDUHKT-GFEFYVLUSA-N
XLogP2.69
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-hydroxypentanoate
CID 131888436
dibenzyl 3-hydroxypentanedioate
CID 23067924
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
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane?
The IUPAC name of benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane (CID 160696526) is benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane.
What is the SMILES notation for benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane?
The canonical SMILES for benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane is CC[C@@H](O)CC(=O)OCc1ccccc1.CC[C@@H]1CO1.
What is the InChIKey of benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane?
The InChIKey is RQBKDVNKKDUHKT-GFEFYVLUSA-N. The full InChI is InChI=1S/C12H16O3.C4H8O/c1-2-11(13)8-12(14)15-9-10-6-4-3-5-7-10;1-2-4-3-5-4/h3-7,11,13H,2,8-9H2,1H3;4H,2-3H2,1H3/t11-;4-/m11/s1.
What are the key properties of benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane?
benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane has a molecular weight of 280.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane is sourced from PubChem (CID 160696526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).