benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate

C19H22O4 — CID 134919320

IUPACbenzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
SMILESO=C(C[C@@H](O)COCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H22O4/c20-18(15-22-12-11-16-7-3-1-4-8-16)13-19(21)23-14-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1
InChIKeyKQWZYZCCLYDIBP-GOSISDBHSA-N
MW314.38 g/mol
LogP2.74
Rot. Bonds9

About benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate

benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate (PubChem CID 134919320) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
PubChem CID134919320
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Namebenzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate
SMILESO=C(C[C@@H](O)COCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H22O4/c20-18(15-22-12-11-16-7-3-1-4-8-16)13-19(21)23-14-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1
InChIKeyKQWZYZCCLYDIBP-GOSISDBHSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl (3S)-4-bromo-3-hydroxybutanoate
CID 141383144
benzyl (3S)-3-hydroxy-4-iodobutanoate
CID 141383143
1-phenyl-3-(2-phenylethoxy)propan-2-ol
CID 150542863
4-O-benzyl 1-O-(2-phenylethyl) (2R)-2-aminobutanedioate
CID 125471458
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl 3-hydroxybutanoate
CID 562226
2-amino-3-(2-phenylethoxy)propanamide
CID 114989411
(3S)-3-hydroxy-4-phenylmethoxybutanehydrazide
CID 54516558
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate?
The IUPAC name of benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate (CID 134919320) is benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate.
What is the SMILES notation for benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate?
The canonical SMILES for benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate is O=C(C[C@@H](O)COCCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate?
The InChIKey is KQWZYZCCLYDIBP-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22O4/c20-18(15-22-12-11-16-7-3-1-4-8-16)13-19(21)23-14-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate?
benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate has a molecular weight of 314.38 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-hydroxy-4-(2-phenylethoxy)butanoate is sourced from PubChem (CID 134919320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).