benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate

C18H20O4 — CID 167055654

IUPACbenzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
SMILESCC(C(=O)OCc1ccccc1)C(O)OCc1ccccc1
InChIInChI=1S/C18H20O4/c1-14(17(19)21-12-15-8-4-2-5-9-15)18(20)22-13-16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3
InChIKeyQHAIXYSYUPKRSF-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.90
Rot. Bonds7

About benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate

benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate (PubChem CID 167055654) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
PubChem CID167055654
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Namebenzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
SMILESCC(C(=O)OCc1ccccc1)C(O)OCc1ccccc1
InChIInChI=1S/C18H20O4/c1-14(17(19)21-12-15-8-4-2-5-9-15)18(20)22-13-16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3
InChIKeyQHAIXYSYUPKRSF-UHFFFAOYSA-N
XLogP2.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] (2S)-2-hydroxypropanoate
CID 126705764
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate?
The IUPAC name of benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate (CID 167055654) is benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate.
What is the SMILES notation for benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate?
The canonical SMILES for benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate is CC(C(=O)OCc1ccccc1)C(O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate?
The InChIKey is QHAIXYSYUPKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-14(17(19)21-12-15-8-4-2-5-9-15)18(20)22-13-16-10-6-3-7-11-16/h2-11,14,17,19H,12-13H2,1H3.
What are the key properties of benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate?
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate has a molecular weight of 300.35 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate is sourced from PubChem (CID 167055654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).