ethyl (E)-4-benzylnon-3-enoate

C18H26O2 — CID 134916535

IUPACethyl (E)-4-benzylnon-3-enoate
SMILESCCCCC/C(=C\CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-3-5-7-10-17(13-14-18(19)20-4-2)15-16-11-8-6-9-12-16/h6,8-9,11-13H,3-5,7,10,14-15H2,1-2H3/b17-13+
InChIKeyWTKNZDXUYUFVPM-GHRIWEEISA-N
MW274.40 g/mol
LogP4.69
Rot. Bonds9

About ethyl (E)-4-benzylnon-3-enoate

ethyl (E)-4-benzylnon-3-enoate (PubChem CID 134916535) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is ethyl (E)-4-benzylnon-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-benzylnon-3-enoate
PubChem CID134916535
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Nameethyl (E)-4-benzylnon-3-enoate
SMILESCCCCC/C(=C\CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C18H26O2/c1-3-5-7-10-17(13-14-18(19)20-4-2)15-16-11-8-6-9-12-16/h6,8-9,11-13H,3-5,7,10,14-15H2,1-2H3/b17-13+
InChIKeyWTKNZDXUYUFVPM-GHRIWEEISA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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[(2Z)-2-(methoxymethylidene)decyl]benzene
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ethyl 2-phenylacetate;hydrate
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ethyl 3-benzyl-4-phenylbut-2-enoate
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ethyl 2-[benzyl(hexanoyl)amino]acetate
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[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
N-(2-phenylacetyl)octadecanamide
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benzyl heptadecanoate
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[(E)-2-methylundec-1-enyl] 2-phenylacetate
CID 70223383

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-benzylnon-3-enoate?
The IUPAC name of ethyl (E)-4-benzylnon-3-enoate (CID 134916535) is ethyl (E)-4-benzylnon-3-enoate.
What is the SMILES notation for ethyl (E)-4-benzylnon-3-enoate?
The canonical SMILES for ethyl (E)-4-benzylnon-3-enoate is CCCCC/C(=C\CC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl (E)-4-benzylnon-3-enoate?
The InChIKey is WTKNZDXUYUFVPM-GHRIWEEISA-N. The full InChI is InChI=1S/C18H26O2/c1-3-5-7-10-17(13-14-18(19)20-4-2)15-16-11-8-6-9-12-16/h6,8-9,11-13H,3-5,7,10,14-15H2,1-2H3/b17-13+.
What are the key properties of ethyl (E)-4-benzylnon-3-enoate?
ethyl (E)-4-benzylnon-3-enoate has a molecular weight of 274.40 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-benzylnon-3-enoate is sourced from PubChem (CID 134916535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).