(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid

C13H16O4 — CID 176961805

IUPAC(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
SMILESC[C@H](O)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-9(14)12(15)8-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,16,17)/t9-,11?/m0/s1
InChIKeyVCTDQNFLJSTQRT-FTNKSUMCSA-N
MW236.27 g/mol
LogP1.27
Rot. Bonds6

About (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid

(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid (PubChem CID 176961805) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
PubChem CID176961805
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
SMILESC[C@H](O)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H16O4/c1-9(14)12(15)8-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,16,17)/t9-,11?/m0/s1
InChIKeyVCTDQNFLJSTQRT-FTNKSUMCSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
(2S,5S,6S)-5-amino-2-benzyl-6-methyl-4-oxooctanoic acid
CID 10401284
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzyl-4-methylpentanoic acid
CID 15416243
2-benzyl-3-iodopropanoic acid
CID 1542
(2R)-2-benzyl-3-(2-hydroxypropylamino)propanoic acid
CID 143364500
6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 21125904
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453

Frequently Asked Questions

What is the IUPAC name of (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid?
The IUPAC name of (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid (CID 176961805) is (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid.
What is the SMILES notation for (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid?
The canonical SMILES for (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid is C[C@H](O)C(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid?
The InChIKey is VCTDQNFLJSTQRT-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)12(15)8-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,14H,7-8H2,1H3,(H,16,17)/t9-,11?/m0/s1.
What are the key properties of (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid?
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid is sourced from PubChem (CID 176961805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).