3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid

C15H20O4 — CID 22620509

IUPAC3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
SMILESCCCC(CCc1ccccc1)OC(=O)CC(=O)O
InChIInChI=1S/C15H20O4/c1-2-6-13(19-15(18)11-14(16)17)10-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,17)
InChIKeyWECAQHYZFBASJW-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds8

About 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid

3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid (PubChem CID 22620509) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
PubChem CID22620509
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
SMILESCCCC(CCc1ccccc1)OC(=O)CC(=O)O
InChIInChI=1S/C15H20O4/c1-2-6-13(19-15(18)11-14(16)17)10-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,17)
InChIKeyWECAQHYZFBASJW-UHFFFAOYSA-N
XLogP2.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
tetradecan-4-yl 3-phenylpropanoate
CID 591386
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
3-[(2-carboxyacetyl)oxy-ethoxymethoxy]-3-oxopropanoic acid;2-phenylethylbenzene
CID 70388366
[(3R)-1-phenylhexan-3-yl] 3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]propanoate
CID 90143533
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
CID 16751051
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
2-chloro-4-phenyl-N-propylbutanamide
CID 62879556
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid?
The IUPAC name of 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid (CID 22620509) is 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid?
The canonical SMILES for 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid is CCCC(CCc1ccccc1)OC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid?
The InChIKey is WECAQHYZFBASJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-6-13(19-15(18)11-14(16)17)10-9-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,17).
What are the key properties of 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid?
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid is sourced from PubChem (CID 22620509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).