2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid

C15H20O5 — CID 58331723

IUPAC2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid
SMILESCCCC(CC(=O)OCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C15H20O5/c1-2-6-12(14(17)15(18)19)9-13(16)20-10-11-7-4-3-5-8-11/h3-5,7-8,12,14,17H,2,6,9-10H2,1H3,(H,18,19)
InChIKeyDOFQNXXWWGCLGM-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.98
Rot. Bonds8

About 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid

2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid (PubChem CID 58331723) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid
PubChem CID58331723
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid
SMILESCCCC(CC(=O)OCc1ccccc1)C(O)C(=O)O
InChIInChI=1S/C15H20O5/c1-2-6-12(14(17)15(18)19)9-13(16)20-10-11-7-4-3-5-8-11/h3-5,7-8,12,14,17H,2,6,9-10H2,1H3,(H,18,19)
InChIKeyDOFQNXXWWGCLGM-UHFFFAOYSA-N
XLogP1.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 5-hydroxy-6-methyl-4-oxononanoate
CID 58262798
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl 4-hydroxy-3-methoxynonanoate
CID 129308075
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid?
The IUPAC name of 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid (CID 58331723) is 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid.
What is the SMILES notation for 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid?
The canonical SMILES for 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid is CCCC(CC(=O)OCc1ccccc1)C(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid?
The InChIKey is DOFQNXXWWGCLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-2-6-12(14(17)15(18)19)9-13(16)20-10-11-7-4-3-5-8-11/h3-5,7-8,12,14,17H,2,6,9-10H2,1H3,(H,18,19).
What are the key properties of 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid?
2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-oxo-2-phenylmethoxyethyl)hexanoic acid is sourced from PubChem (CID 58331723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).