methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate

C20H22O2 — CID 102176884

IUPACmethyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22O2/c1-22-20(21)19(16-18-13-6-3-7-14-18)15-9-8-12-17-10-4-2-5-11-17/h2-7,9-11,13-15,19H,8,12,16H2,1H3/b15-9+/t19-/m1/s1
InChIKeyWHZGHRTTZCDMCI-RNYZQXAPSA-N
MW294.39 g/mol
LogP4.21
Rot. Bonds7

About methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate

methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate (PubChem CID 102176884) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
PubChem CID102176884
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Namemethyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
SMILESCOC(=O)[C@H](/C=C/CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H22O2/c1-22-20(21)19(16-18-13-6-3-7-14-18)15-9-8-12-17-10-4-2-5-11-17/h2-7,9-11,13-15,19H,8,12,16H2,1H3/b15-9+/t19-/m1/s1
InChIKeyWHZGHRTTZCDMCI-RNYZQXAPSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
[(Z)-5,5-dimethoxypent-3-enyl]benzene
CID 102219154
3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
CID 122393603
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
(E)-2-benzyl-6-phenylhex-3-en-1-ol
CID 11529105
[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
methyl 8-phenyloct-5-enoate
CID 54063432
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-benzyl-4-oxobutanoate
CID 10608348

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate?
The IUPAC name of methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate (CID 102176884) is methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate.
What is the SMILES notation for methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate?
The canonical SMILES for methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate is COC(=O)[C@H](/C=C/CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate?
The InChIKey is WHZGHRTTZCDMCI-RNYZQXAPSA-N. The full InChI is InChI=1S/C20H22O2/c1-22-20(21)19(16-18-13-6-3-7-14-18)15-9-8-12-17-10-4-2-5-11-17/h2-7,9-11,13-15,19H,8,12,16H2,1H3/b15-9+/t19-/m1/s1.
What are the key properties of methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate?
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate has a molecular weight of 294.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate is sourced from PubChem (CID 102176884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).