3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid

C19H20O4 — CID 70435741

IUPAC3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
SMILESO=C(O)CC(=O)CCCc1ccccc1OCc1ccccc1
InChIInChI=1S/C19H20O4/c20-17(13-19(21)22)11-6-10-16-9-4-5-12-18(16)23-14-15-7-2-1-3-8-15/h1-5,7-9,12H,6,10-11,13-14H2,(H,21,22)
InChIKeyQORYHGOOEGETSZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.63
Rot. Bonds9

About 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid

3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid (PubChem CID 70435741) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
PubChem CID70435741
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
SMILESO=C(O)CC(=O)CCCc1ccccc1OCc1ccccc1
InChIInChI=1S/C19H20O4/c20-17(13-19(21)22)11-6-10-16-9-4-5-12-18(16)23-14-15-7-2-1-3-8-15/h1-5,7-9,12H,6,10-11,13-14H2,(H,21,22)
InChIKeyQORYHGOOEGETSZ-UHFFFAOYSA-N
XLogP3.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.63
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

4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
5-[3-(2-phenylmethoxyphenyl)propyl]thiophene-2-carboxylic acid
CID 67764114
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
7-(2-phenylmethoxyphenyl)heptane-1-sulfonyl chloride
CID 25017342
5-(2-phenylmethoxyphenyl)pentane-1-sulfonyl fluoride
CID 25017347
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
2-[3-(2-phenylmethoxyphenyl)propyl]-1,3-thiazole-4-carboxylic acid
CID 18973803
3-bromo-4-[2-(2-phenylmethoxyphenyl)ethyl]benzamide
CID 18974069
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
CID 139921861

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid?
The IUPAC name of 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid (CID 70435741) is 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid.
What is the SMILES notation for 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid?
The canonical SMILES for 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid is O=C(O)CC(=O)CCCc1ccccc1OCc1ccccc1.
What is the InChIKey of 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid?
The InChIKey is QORYHGOOEGETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c20-17(13-19(21)22)11-6-10-16-9-4-5-12-18(16)23-14-15-7-2-1-3-8-15/h1-5,7-9,12H,6,10-11,13-14H2,(H,21,22).
What are the key properties of 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid?
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid has a molecular weight of 312.37 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid is sourced from PubChem (CID 70435741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).