methyl 3-oxo-4-phenylmethoxybutanoate

C12H14O4 — CID 12768799

IUPACmethyl 3-oxo-4-phenylmethoxybutanoate
SMILESCOC(=O)CC(=O)COCc1ccccc1
InChIInChI=1S/C12H14O4/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyBLUIJYAEOVJVJS-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.34
Rot. Bonds6

About methyl 3-oxo-4-phenylmethoxybutanoate

methyl 3-oxo-4-phenylmethoxybutanoate (PubChem CID 12768799) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-oxo-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-phenylmethoxybutanoate
PubChem CID12768799
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-oxo-4-phenylmethoxybutanoate
SMILESCOC(=O)CC(=O)COCc1ccccc1
InChIInChI=1S/C12H14O4/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyBLUIJYAEOVJVJS-UHFFFAOYSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.34
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

tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
4-methylidene-1-phenylmethoxyheptan-2-one
CID 163622001
5-methoxy-1-phenylmethoxypentan-2-one
CID 130933829
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
acetic acid;phenylmethoxymethylbenzene
CID 175214238
methyl 3-oxo-6-phenylhexanoate
CID 12701554
ethyl 4-[(4-ethylphenyl)methoxy]-3-oxobutanoate
CID 18172568
methyl 8-phenylmethoxyoctanoate
CID 562206
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
ethyl 4-[(3-methoxyphenyl)methoxy]-3-oxobutanoate
CID 63892220

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-phenylmethoxybutanoate?
The IUPAC name of methyl 3-oxo-4-phenylmethoxybutanoate (CID 12768799) is methyl 3-oxo-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl 3-oxo-4-phenylmethoxybutanoate?
The canonical SMILES for methyl 3-oxo-4-phenylmethoxybutanoate is COC(=O)CC(=O)COCc1ccccc1.
What is the InChIKey of methyl 3-oxo-4-phenylmethoxybutanoate?
The InChIKey is BLUIJYAEOVJVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-12(14)7-11(13)9-16-8-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of methyl 3-oxo-4-phenylmethoxybutanoate?
methyl 3-oxo-4-phenylmethoxybutanoate has a molecular weight of 222.24 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-phenylmethoxybutanoate is sourced from PubChem (CID 12768799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).