benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate

C15H20O3 — CID 160638130

IUPACbenzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
SMILESCC(=O)[C@H](C)C[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20O3/c1-11(13(3)16)9-12(2)15(17)18-10-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyFFPQFKXNBPPCGP-NEPJUHHUSA-N
MW248.32 g/mol
LogP2.98
Rot. Bonds6

About benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate

benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate (PubChem CID 160638130) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
PubChem CID160638130
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namebenzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
SMILESCC(=O)[C@H](C)C[C@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20O3/c1-11(13(3)16)9-12(2)15(17)18-10-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyFFPQFKXNBPPCGP-NEPJUHHUSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-chloro-3-oxobutanoate
CID 10922235
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
benzyl 2-methylhex-5-enoate
CID 14713099
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate?
The IUPAC name of benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate (CID 160638130) is benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate.
What is the SMILES notation for benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate?
The canonical SMILES for benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate is CC(=O)[C@H](C)C[C@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate?
The InChIKey is FFPQFKXNBPPCGP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(13(3)16)9-12(2)15(17)18-10-14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate?
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate has a molecular weight of 248.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate is sourced from PubChem (CID 160638130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).