dodecyl (E)-4-(4-formylphenyl)but-3-enoate

C23H34O3 — CID 43835964

IUPACdodecyl (E)-4-(4-formylphenyl)but-3-enoate
SMILESCCCCCCCCCCCCOC(=O)C/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-19-26-23(25)14-12-13-21-15-17-22(20-24)18-16-21/h12-13,15-18,20H,2-11,14,19H2,1H3/b13-12+
InChIKeyPKAWCFFTZJYOIM-OUKQBFOZSA-N
MW358.52 g/mol
LogP6.37
Rot. Bonds15

About dodecyl (E)-4-(4-formylphenyl)but-3-enoate

dodecyl (E)-4-(4-formylphenyl)but-3-enoate (PubChem CID 43835964) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is dodecyl (E)-4-(4-formylphenyl)but-3-enoate.

Molecular Properties

Compound Namedodecyl (E)-4-(4-formylphenyl)but-3-enoate
PubChem CID43835964
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Namedodecyl (E)-4-(4-formylphenyl)but-3-enoate
SMILESCCCCCCCCCCCCOC(=O)C/C=C/c1ccc(C=O)cc1
InChIInChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-19-26-23(25)14-12-13-21-15-17-22(20-24)18-16-21/h12-13,15-18,20H,2-11,14,19H2,1H3/b13-12+
InChIKeyPKAWCFFTZJYOIM-OUKQBFOZSA-N
XLogP6.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-4-(4-chlorophenyl)but-3-enoate
CID 122230464
butyl 4-phenylbut-3-enoate
CID 575894
hexadecyl 4-formylbenzoate
CID 13404983
4-icosoxybenzaldehyde
CID 23127488
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
ethanol;4-octadecoxybenzaldehyde
CID 158692714
nonyl (E)-oct-3-enoate
CID 91691438
heptyl (E)-oct-3-enoate
CID 91693487
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
pentyl pent-3-enoate
CID 54134172
ditridecyl pent-2-enedioate
CID 91501346
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450

Frequently Asked Questions

What is the IUPAC name of dodecyl (E)-4-(4-formylphenyl)but-3-enoate?
The IUPAC name of dodecyl (E)-4-(4-formylphenyl)but-3-enoate (CID 43835964) is dodecyl (E)-4-(4-formylphenyl)but-3-enoate.
What is the SMILES notation for dodecyl (E)-4-(4-formylphenyl)but-3-enoate?
The canonical SMILES for dodecyl (E)-4-(4-formylphenyl)but-3-enoate is CCCCCCCCCCCCOC(=O)C/C=C/c1ccc(C=O)cc1.
What is the InChIKey of dodecyl (E)-4-(4-formylphenyl)but-3-enoate?
The InChIKey is PKAWCFFTZJYOIM-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-19-26-23(25)14-12-13-21-15-17-22(20-24)18-16-21/h12-13,15-18,20H,2-11,14,19H2,1H3/b13-12+.
What are the key properties of dodecyl (E)-4-(4-formylphenyl)but-3-enoate?
dodecyl (E)-4-(4-formylphenyl)but-3-enoate has a molecular weight of 358.52 g/mol, XLogP of 6.37, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (E)-4-(4-formylphenyl)but-3-enoate is sourced from PubChem (CID 43835964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).