methyl 2-acetyl-3-oxo-4-phenoxyhexanoate

C15H18O5 — CID 90756503

IUPACmethyl 2-acetyl-3-oxo-4-phenoxyhexanoate
SMILESCCC(Oc1ccccc1)C(=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C15H18O5/c1-4-12(20-11-8-6-5-7-9-11)14(17)13(10(2)16)15(18)19-3/h5-9,12-13H,4H2,1-3H3
InChIKeyYPEBEMHVEPEBNT-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.79
Rot. Bonds7

About methyl 2-acetyl-3-oxo-4-phenoxyhexanoate

methyl 2-acetyl-3-oxo-4-phenoxyhexanoate (PubChem CID 90756503) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is methyl 2-acetyl-3-oxo-4-phenoxyhexanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-oxo-4-phenoxyhexanoate
PubChem CID90756503
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namemethyl 2-acetyl-3-oxo-4-phenoxyhexanoate
SMILESCCC(Oc1ccccc1)C(=O)C(C(C)=O)C(=O)OC
InChIInChI=1S/C15H18O5/c1-4-12(20-11-8-6-5-7-9-11)14(17)13(10(2)16)15(18)19-3/h5-9,12-13H,4H2,1-3H3
InChIKeyYPEBEMHVEPEBNT-UHFFFAOYSA-N
XLogP1.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308794
(2S)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308795
(2R)-2-phenoxy-N-[2-[[(2S)-2-phenoxybutanoyl]amino]ethyl]butanamide
CID 7308793
(2R)-2-phenoxy-N-[4-[[(2S)-2-phenoxybutanoyl]amino]butyl]butanamide
CID 7449151
N-(2-methoxyethyl)-2-phenoxybutanamide
CID 2932914
methyl 2-(2-phenoxybutanoylamino)acetate
CID 4239659
methyl 2-(4-hydroxyphenoxy)butanoate
CID 23513287
methyl 2-(3-aminophenoxy)butanoate
CID 18433398
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
N-(2-methylprop-2-enyl)-2-phenoxybutanamide
CID 114618279
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
3-methyl-N'-(2-phenoxybutanoyl)butanehydrazide
CID 24543011

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-oxo-4-phenoxyhexanoate?
The IUPAC name of methyl 2-acetyl-3-oxo-4-phenoxyhexanoate (CID 90756503) is methyl 2-acetyl-3-oxo-4-phenoxyhexanoate.
What is the SMILES notation for methyl 2-acetyl-3-oxo-4-phenoxyhexanoate?
The canonical SMILES for methyl 2-acetyl-3-oxo-4-phenoxyhexanoate is CCC(Oc1ccccc1)C(=O)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-3-oxo-4-phenoxyhexanoate?
The InChIKey is YPEBEMHVEPEBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-12(20-11-8-6-5-7-9-11)14(17)13(10(2)16)15(18)19-3/h5-9,12-13H,4H2,1-3H3.
What are the key properties of methyl 2-acetyl-3-oxo-4-phenoxyhexanoate?
methyl 2-acetyl-3-oxo-4-phenoxyhexanoate has a molecular weight of 278.30 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-oxo-4-phenoxyhexanoate is sourced from PubChem (CID 90756503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).