benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate

C22H26O3 — CID 15631241

IUPACbenzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate
SMILESCC(C)(C)CC(=O)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26O3/c1-22(2,3)15-20(23)19(14-17-10-6-4-7-11-17)21(24)25-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/t19-/m1/s1
InChIKeyLTBAXGQUDMGGNU-LJQANCHMSA-N
MW338.45 g/mol
LogP4.59
Rot. Bonds7

About benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate

benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate (PubChem CID 15631241) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate
PubChem CID15631241
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Namebenzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate
SMILESCC(C)(C)CC(=O)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26O3/c1-22(2,3)15-20(23)19(14-17-10-6-4-7-11-17)21(24)25-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/t19-/m1/s1
InChIKeyLTBAXGQUDMGGNU-LJQANCHMSA-N
XLogP4.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate
CID 102391928
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
benzyl 5-amino-2-benzyl-4-ethoxy-3-oxopent-4-enoate
CID 67667130
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate?
The IUPAC name of benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate (CID 15631241) is benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate.
What is the SMILES notation for benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate?
The canonical SMILES for benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate is CC(C)(C)CC(=O)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate?
The InChIKey is LTBAXGQUDMGGNU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26O3/c1-22(2,3)15-20(23)19(14-17-10-6-4-7-11-17)21(24)25-16-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/t19-/m1/s1.
What are the key properties of benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate?
benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate has a molecular weight of 338.45 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzyl-5,5-dimethyl-3-oxohexanoate is sourced from PubChem (CID 15631241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).