2-benzyl-2-ethyl-3-oxohexanoic acid

C15H20O3 — CID 154135206

IUPAC2-benzyl-2-ethyl-3-oxohexanoic acid
SMILESCCCC(=O)C(CC)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-3-8-13(16)15(4-2,14(17)18)11-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,17,18)
InChIKeyRCBZWLKDWUCMNV-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.08
Rot. Bonds7

About 2-benzyl-2-ethyl-3-oxohexanoic acid

2-benzyl-2-ethyl-3-oxohexanoic acid (PubChem CID 154135206) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-benzyl-2-ethyl-3-oxohexanoic acid.

Molecular Properties

Compound Name2-benzyl-2-ethyl-3-oxohexanoic acid
PubChem CID154135206
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-benzyl-2-ethyl-3-oxohexanoic acid
SMILESCCCC(=O)C(CC)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20O3/c1-3-8-13(16)15(4-2,14(17)18)11-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,17,18)
InChIKeyRCBZWLKDWUCMNV-UHFFFAOYSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.08
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

lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
3-amino-3-benzylheptan-4-one;hydrochloride
CID 174586501
2-benzyl-2-pentylpropanedioic acid
CID 141045476
3-benzyl-3-methoxyheptan-4-one
CID 83226742
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
2-benzyl-2-hydroxybutanoic acid
CID 22013212
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
2-amino-2-benzylpentanoic acid
CID 24974249
2-benzyl-2-propylpropanediamide
CID 131715569

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethyl-3-oxohexanoic acid?
The IUPAC name of 2-benzyl-2-ethyl-3-oxohexanoic acid (CID 154135206) is 2-benzyl-2-ethyl-3-oxohexanoic acid.
What is the SMILES notation for 2-benzyl-2-ethyl-3-oxohexanoic acid?
The canonical SMILES for 2-benzyl-2-ethyl-3-oxohexanoic acid is CCCC(=O)C(CC)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-ethyl-3-oxohexanoic acid?
The InChIKey is RCBZWLKDWUCMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-8-13(16)15(4-2,14(17)18)11-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,17,18).
What are the key properties of 2-benzyl-2-ethyl-3-oxohexanoic acid?
2-benzyl-2-ethyl-3-oxohexanoic acid has a molecular weight of 248.32 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethyl-3-oxohexanoic acid is sourced from PubChem (CID 154135206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).