ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate

C21H24O2 — CID 134973992

IUPACethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)[C@@H](C)/C=C/c1ccccc1
InChIInChI=1S/C21H24O2/c1-3-23-21(22)20(16-19-12-8-5-9-13-19)17(2)14-15-18-10-6-4-7-11-18/h4-15,17,20H,3,16H2,1-2H3/b15-14+/t17-,20+/m0/s1
InChIKeyDNGAVOILCJPNQB-FBUJUEFYSA-N
MW308.42 g/mol
LogP4.76
Rot. Bonds7

About ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate

ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate (PubChem CID 134973992) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
PubChem CID134973992
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Nameethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)[C@@H](C)/C=C/c1ccccc1
InChIInChI=1S/C21H24O2/c1-3-23-21(22)20(16-19-12-8-5-9-13-19)17(2)14-15-18-10-6-4-7-11-18/h4-15,17,20H,3,16H2,1-2H3/b15-14+/t17-,20+/m0/s1
InChIKeyDNGAVOILCJPNQB-FBUJUEFYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
ethyl (Z)-2-hydroxy-4-phenylbut-3-enoate
CID 102348217
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enoate
CID 134904469
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
ethyl (E)-2-[dimethyl(propan-2-yloxy)silyl]-4-phenylbut-3-enoate
CID 10494896
ethyl 2-benzyl-3-hydroxyhexanoate
CID 134853996
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate?
The IUPAC name of ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate (CID 134973992) is ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate.
What is the SMILES notation for ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate?
The canonical SMILES for ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate is CCOC(=O)[C@H](Cc1ccccc1)[C@@H](C)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate?
The InChIKey is DNGAVOILCJPNQB-FBUJUEFYSA-N. The full InChI is InChI=1S/C21H24O2/c1-3-23-21(22)20(16-19-12-8-5-9-13-19)17(2)14-15-18-10-6-4-7-11-18/h4-15,17,20H,3,16H2,1-2H3/b15-14+/t17-,20+/m0/s1.
What are the key properties of ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate?
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate has a molecular weight of 308.42 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate is sourced from PubChem (CID 134973992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).