benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate

C19H20O4 — CID 11045191

IUPACbenzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
SMILESCC(C(=O)COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O4/c1-15(19(21)23-13-17-10-6-3-7-11-17)18(20)14-22-12-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3
InChIKeyDIBNDCILZZTMPQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.15
Rot. Bonds8

About benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate

benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate (PubChem CID 11045191) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
PubChem CID11045191
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namebenzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate
SMILESCC(C(=O)COCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20O4/c1-15(19(21)23-13-17-10-6-3-7-11-17)18(20)14-22-12-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3
InChIKeyDIBNDCILZZTMPQ-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-phenylmethoxyhexane-2,4-dione
CID 11448025
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 4-amino-3-methylpentanoate
CID 174893438
(3S)-4-[(4-methoxyphenyl)methoxy]-3-methyl-1-phenylmethoxybutan-2-one
CID 10860440
ethyl 3-oxo-4-phenylmethoxy-2-(2-phenylmethoxyethyl)butanoate
CID 146186329
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate?
The IUPAC name of benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate (CID 11045191) is benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate.
What is the SMILES notation for benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate?
The canonical SMILES for benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate is CC(C(=O)COCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate?
The InChIKey is DIBNDCILZZTMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-15(19(21)23-13-17-10-6-3-7-11-17)18(20)14-22-12-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3.
What are the key properties of benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate?
benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate has a molecular weight of 312.37 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-oxo-4-phenylmethoxybutanoate is sourced from PubChem (CID 11045191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).