ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate

C16H24O2 — CID 11459321

IUPACethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)[C@H](C)C(C)C
InChIInChI=1S/C16H24O2/c1-5-18-16(17)15(13(4)12(2)3)11-14-9-7-6-8-10-14/h6-10,12-13,15H,5,11H2,1-4H3/t13-,15-/m1/s1
InChIKeyWIIBUCXVJOHFOX-UKRRQHHQSA-N
MW248.37 g/mol
LogP3.70
Rot. Bonds6

About ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate

ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate (PubChem CID 11459321) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
PubChem CID11459321
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)[C@H](C)C(C)C
InChIInChI=1S/C16H24O2/c1-5-18-16(17)15(13(4)12(2)3)11-14-9-7-6-8-10-14/h6-10,12-13,15H,5,11H2,1-4H3/t13-,15-/m1/s1
InChIKeyWIIBUCXVJOHFOX-UKRRQHHQSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate?
The IUPAC name of ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate (CID 11459321) is ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate.
What is the SMILES notation for ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate?
The canonical SMILES for ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate is CCOC(=O)[C@H](Cc1ccccc1)[C@H](C)C(C)C.
What is the InChIKey of ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate?
The InChIKey is WIIBUCXVJOHFOX-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-18-16(17)15(13(4)12(2)3)11-14-9-7-6-8-10-14/h6-10,12-13,15H,5,11H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate?
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate has a molecular weight of 248.37 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate is sourced from PubChem (CID 11459321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).