4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde

C14H18O3 — CID 14592145

IUPAC4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde
SMILESCCOC(/C=C/c1ccc(C=O)cc1)OCC
InChIInChI=1S/C14H18O3/c1-3-16-14(17-4-2)10-9-12-5-7-13(11-15)8-6-12/h5-11,14H,3-4H2,1-2H3/b10-9+
InChIKeyQXSUDSBYIULLPW-MDZDMXLPSA-N
MW234.30 g/mol
LogP2.91
Rot. Bonds7

About 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde

4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde (PubChem CID 14592145) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde
PubChem CID14592145
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde
SMILESCCOC(/C=C/c1ccc(C=O)cc1)OCC
InChIInChI=1S/C14H18O3/c1-3-16-14(17-4-2)10-9-12-5-7-13(11-15)8-6-12/h5-11,14H,3-4H2,1-2H3/b10-9+
InChIKeyQXSUDSBYIULLPW-MDZDMXLPSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde?
The IUPAC name of 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde (CID 14592145) is 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde?
The canonical SMILES for 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde is CCOC(/C=C/c1ccc(C=O)cc1)OCC.
What is the InChIKey of 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde?
The InChIKey is QXSUDSBYIULLPW-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-16-14(17-4-2)10-9-12-5-7-13(11-15)8-6-12/h5-11,14H,3-4H2,1-2H3/b10-9+.
What are the key properties of 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde?
4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde has a molecular weight of 234.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde is sourced from PubChem (CID 14592145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).