[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate

C23H26O4 — CID 11291532

IUPAC[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate
SMILESCCOC(=O)C(C)[C@H](/C=C/COC(=O)c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C23H26O4/c1-4-26-22(24)18(3)21(20-13-8-10-17(2)16-20)14-9-15-27-23(25)19-11-6-5-7-12-19/h5-14,16,18,21H,4,15H2,1-3H3/b14-9+/t18?,21-/m0/s1
InChIKeyFLJJLKDEGQOJEV-CDXUFJSHSA-N
MW366.46 g/mol
LogP4.69
Rot. Bonds8

About [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate

[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate (PubChem CID 11291532) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate.

Molecular Properties

Compound Name[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate
PubChem CID11291532
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate
SMILESCCOC(=O)C(C)[C@H](/C=C/COC(=O)c1ccccc1)c1cccc(C)c1
InChIInChI=1S/C23H26O4/c1-4-26-22(24)18(3)21(20-13-8-10-17(2)16-20)14-9-15-27-23(25)19-11-6-5-7-12-19/h5-14,16,18,21H,4,15H2,1-3H3/b14-9+/t18?,21-/m0/s1
InChIKeyFLJJLKDEGQOJEV-CDXUFJSHSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl (2R,3S)-3-hydroxy-2-[[(3-methylbenzoyl)amino]methyl]-3-phenylpropanoate
CID 156788640
ethyl benzoate;toluene
CID 23150750
[(E)-undec-2-enyl] 3-methylbenzoate
CID 5353078
ethyl 3-(benzhydrylamino)benzoate
CID 172748353
[(E)-but-2-enyl] benzoate
CID 5352600
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate?
The IUPAC name of [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate (CID 11291532) is [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate.
What is the SMILES notation for [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate?
The canonical SMILES for [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate is CCOC(=O)C(C)[C@H](/C=C/COC(=O)c1ccccc1)c1cccc(C)c1.
What is the InChIKey of [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate?
The InChIKey is FLJJLKDEGQOJEV-CDXUFJSHSA-N. The full InChI is InChI=1S/C23H26O4/c1-4-26-22(24)18(3)21(20-13-8-10-17(2)16-20)14-9-15-27-23(25)19-11-6-5-7-12-19/h5-14,16,18,21H,4,15H2,1-3H3/b14-9+/t18?,21-/m0/s1.
What are the key properties of [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate?
[(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate has a molecular weight of 366.46 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-6-ethoxy-5-methyl-4-(3-methylphenyl)-6-oxohex-2-enyl] benzoate is sourced from PubChem (CID 11291532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).