octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate

C24H37NO2 — CID 54397990

IUPACoctyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(=C\C=C\N(CC)CC)Cc1ccccc1
InChIInChI=1S/C24H37NO2/c1-4-7-8-9-10-14-20-27-24(26)23(18-15-19-25(5-2)6-3)21-22-16-12-11-13-17-22/h11-13,15-19H,4-10,14,20-21H2,1-3H3/b19-15+,23-18-
InChIKeyVLJMQYDHDHBUEJ-FDEBRDSSSA-N
MW371.56 g/mol
LogP5.91
Rot. Bonds14

About octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate

octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate (PubChem CID 54397990) has the molecular formula C24H37NO2 and a molecular weight of 371.56 g/mol. Its IUPAC name is octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Nameoctyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
PubChem CID54397990
Molecular FormulaC24H37NO2
Molecular Weight371.56 g/mol
Exact Mass371.28
IUPAC Nameoctyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCOC(=O)/C(=C\C=C\N(CC)CC)Cc1ccccc1
InChIInChI=1S/C24H37NO2/c1-4-7-8-9-10-14-20-27-24(26)23(18-15-19-25(5-2)6-3)21-22-16-12-11-13-17-22/h11-13,15-19H,4-10,14,20-21H2,1-3H3/b19-15+,23-18-
InChIKeyVLJMQYDHDHBUEJ-FDEBRDSSSA-N
XLogP5.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
1-O-dodecyl 3-O-octyl 2-[3-(diethylamino)prop-2-enylidene]propanedioate
CID 58911989
nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 162228453
pentyl 2-oxo-3-phenylpropanoate
CID 22404239
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
octyl 2-phenylacetate;oxophosphanium
CID 160645862
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate
CID 143968126
octyl 2-oxo-2-(N-phenylanilino)acetate
CID 141196230
2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
CID 89309153

Frequently Asked Questions

What is the IUPAC name of octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate (CID 54397990) is octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate is CCCCCCCCOC(=O)/C(=C\C=C\N(CC)CC)Cc1ccccc1.
What is the InChIKey of octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is VLJMQYDHDHBUEJ-FDEBRDSSSA-N. The full InChI is InChI=1S/C24H37NO2/c1-4-7-8-9-10-14-20-27-24(26)23(18-15-19-25(5-2)6-3)21-22-16-12-11-13-17-22/h11-13,15-19H,4-10,14,20-21H2,1-3H3/b19-15+,23-18-.
What are the key properties of octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 371.56 g/mol, XLogP of 5.91, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 54397990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).