methyl 5-hydroxy-3-oxo-5-phenylpentanoate

C12H14O4 — CID 11020460

IUPACmethyl 5-hydroxy-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)CC(O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-16-12(15)8-10(13)7-11(14)9-5-3-2-4-6-9/h2-6,11,14H,7-8H2,1H3
InChIKeyQNJDSGDMHFINPN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.24
Rot. Bonds5

About methyl 5-hydroxy-3-oxo-5-phenylpentanoate

methyl 5-hydroxy-3-oxo-5-phenylpentanoate (PubChem CID 11020460) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 5-hydroxy-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-3-oxo-5-phenylpentanoate
PubChem CID11020460
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 5-hydroxy-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)CC(O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-16-12(15)8-10(13)7-11(14)9-5-3-2-4-6-9/h2-6,11,14H,7-8H2,1H3
InChIKeyQNJDSGDMHFINPN-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
methyl (2R,3R)-2-deuterio-3-hydroxy-3-phenylpropanoate
CID 25241509
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-3-oxo-5-phenylpentanoate?
The IUPAC name of methyl 5-hydroxy-3-oxo-5-phenylpentanoate (CID 11020460) is methyl 5-hydroxy-3-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 5-hydroxy-3-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 5-hydroxy-3-oxo-5-phenylpentanoate is COC(=O)CC(=O)CC(O)c1ccccc1.
What is the InChIKey of methyl 5-hydroxy-3-oxo-5-phenylpentanoate?
The InChIKey is QNJDSGDMHFINPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-16-12(15)8-10(13)7-11(14)9-5-3-2-4-6-9/h2-6,11,14H,7-8H2,1H3.
What are the key properties of methyl 5-hydroxy-3-oxo-5-phenylpentanoate?
methyl 5-hydroxy-3-oxo-5-phenylpentanoate has a molecular weight of 222.24 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 11020460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).