(4R)-4-benzyl-3-oxohexanoic acid

C13H16O3 — CID 158205731

IUPAC(4R)-4-benzyl-3-oxohexanoic acid
SMILESCC[C@H](Cc1ccccc1)C(=O)CC(=O)O
InChIInChI=1S/C13H16O3/c1-2-11(12(14)9-13(15)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyGBLYDPWVTNLHHR-LLVKDONJSA-N
MW220.27 g/mol
LogP2.30
Rot. Bonds6

About (4R)-4-benzyl-3-oxohexanoic acid

(4R)-4-benzyl-3-oxohexanoic acid (PubChem CID 158205731) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4R)-4-benzyl-3-oxohexanoic acid.

Molecular Properties

Compound Name(4R)-4-benzyl-3-oxohexanoic acid
PubChem CID158205731
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4R)-4-benzyl-3-oxohexanoic acid
SMILESCC[C@H](Cc1ccccc1)C(=O)CC(=O)O
InChIInChI=1S/C13H16O3/c1-2-11(12(14)9-13(15)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,16)/t11-/m1/s1
InChIKeyGBLYDPWVTNLHHR-LLVKDONJSA-N
XLogP2.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 163877038
CID 163877038
alumane;3-benzylpentan-2-one
CID 174773852
3-benzylpentane-2-thione
CID 134507494
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
2-benzylbutanedioic acid;ethanol
CID 174894815
2-methylpropyl 2-benzylbutanoate
CID 163514703
4-ethyl-1-phenylhexan-3-one
CID 71072308
3-benzylpentanoic acid
CID 57185920
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
3-benzylhexan-2-one
CID 12816361
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
2-benzyl-N-phenylbutanethioamide
CID 72751245

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-oxohexanoic acid?
The IUPAC name of (4R)-4-benzyl-3-oxohexanoic acid (CID 158205731) is (4R)-4-benzyl-3-oxohexanoic acid.
What is the SMILES notation for (4R)-4-benzyl-3-oxohexanoic acid?
The canonical SMILES for (4R)-4-benzyl-3-oxohexanoic acid is CC[C@H](Cc1ccccc1)C(=O)CC(=O)O.
What is the InChIKey of (4R)-4-benzyl-3-oxohexanoic acid?
The InChIKey is GBLYDPWVTNLHHR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-11(12(14)9-13(15)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-oxohexanoic acid?
(4R)-4-benzyl-3-oxohexanoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-oxohexanoic acid is sourced from PubChem (CID 158205731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).