methyl 3-oxo-5-phenylmethoxypentanoate

C13H16O4 — CID 10988255

IUPACmethyl 3-oxo-5-phenylmethoxypentanoate
SMILESCOC(=O)CC(=O)CCOCc1ccccc1
InChIInChI=1S/C13H16O4/c1-16-13(15)9-12(14)7-8-17-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyADHIZSXYKLZVOR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.73
Rot. Bonds7

About methyl 3-oxo-5-phenylmethoxypentanoate

methyl 3-oxo-5-phenylmethoxypentanoate (PubChem CID 10988255) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-oxo-5-phenylmethoxypentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-5-phenylmethoxypentanoate
PubChem CID10988255
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 3-oxo-5-phenylmethoxypentanoate
SMILESCOC(=O)CC(=O)CCOCc1ccccc1
InChIInChI=1S/C13H16O4/c1-16-13(15)9-12(14)7-8-17-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyADHIZSXYKLZVOR-UHFFFAOYSA-N
XLogP1.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-5-phenylmethoxypentanoate?
The IUPAC name of methyl 3-oxo-5-phenylmethoxypentanoate (CID 10988255) is methyl 3-oxo-5-phenylmethoxypentanoate.
What is the SMILES notation for methyl 3-oxo-5-phenylmethoxypentanoate?
The canonical SMILES for methyl 3-oxo-5-phenylmethoxypentanoate is COC(=O)CC(=O)CCOCc1ccccc1.
What is the InChIKey of methyl 3-oxo-5-phenylmethoxypentanoate?
The InChIKey is ADHIZSXYKLZVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-16-13(15)9-12(14)7-8-17-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of methyl 3-oxo-5-phenylmethoxypentanoate?
methyl 3-oxo-5-phenylmethoxypentanoate has a molecular weight of 236.27 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-5-phenylmethoxypentanoate is sourced from PubChem (CID 10988255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).