methyl 3-oxo-6-phenylhexanoate

C13H16O3 — CID 12701554

IUPACmethyl 3-oxo-6-phenylhexanoate
SMILESCOC(=O)CC(=O)CCCc1ccccc1
InChIInChI=1S/C13H16O3/c1-16-13(15)10-12(14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyKOYVJIRUTIMXHV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.14
Rot. Bonds6

About methyl 3-oxo-6-phenylhexanoate

methyl 3-oxo-6-phenylhexanoate (PubChem CID 12701554) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-oxo-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl 3-oxo-6-phenylhexanoate
PubChem CID12701554
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-oxo-6-phenylhexanoate
SMILESCOC(=O)CC(=O)CCCc1ccccc1
InChIInChI=1S/C13H16O3/c1-16-13(15)10-12(14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3
InChIKeyKOYVJIRUTIMXHV-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 74317102
methyl 8-benzylsulfanyl-3-oxooctanoate
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1-(methylamino)-7-phenylheptan-4-one
CID 116555547
13-phenyltridecane-2,4-dione
CID 19792481
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
methyl (E)-8-phenyloct-4-enoate
CID 167272629
1,9-diphenylnonan-5-one
CID 23467830
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
1-phenylnonane-3,5-dione
CID 14763643
5-phenylpentan-2-one
CID 16701
[(2R)-2-methyl-3-phenylpropyl] 3-oxo-10-phenyldecanoate
CID 70251428

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-6-phenylhexanoate?
The IUPAC name of methyl 3-oxo-6-phenylhexanoate (CID 12701554) is methyl 3-oxo-6-phenylhexanoate.
What is the SMILES notation for methyl 3-oxo-6-phenylhexanoate?
The canonical SMILES for methyl 3-oxo-6-phenylhexanoate is COC(=O)CC(=O)CCCc1ccccc1.
What is the InChIKey of methyl 3-oxo-6-phenylhexanoate?
The InChIKey is KOYVJIRUTIMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-16-13(15)10-12(14)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of methyl 3-oxo-6-phenylhexanoate?
methyl 3-oxo-6-phenylhexanoate has a molecular weight of 220.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-6-phenylhexanoate is sourced from PubChem (CID 12701554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).