3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde

C14H16O2 — CID 143951365

IUPAC3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde
SMILESC=C(O)/C(=C/c1cccc(C=O)c1C)CC
InChIInChI=1S/C14H16O2/c1-4-12(11(3)16)8-13-6-5-7-14(9-15)10(13)2/h5-9,16H,3-4H2,1-2H3/b12-8+
InChIKeyCGGWUHZTHRKMFE-XYOKQWHBSA-N
MW216.28 g/mol
LogP3.67
Rot. Bonds4

About 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde

3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde (PubChem CID 143951365) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde
PubChem CID143951365
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde
SMILESC=C(O)/C(=C/c1cccc(C=O)c1C)CC
InChIInChI=1S/C14H16O2/c1-4-12(11(3)16)8-13-6-5-7-14(9-15)10(13)2/h5-9,16H,3-4H2,1-2H3/b12-8+
InChIKeyCGGWUHZTHRKMFE-XYOKQWHBSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde?
The IUPAC name of 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde (CID 143951365) is 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde.
What is the SMILES notation for 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde?
The canonical SMILES for 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde is C=C(O)/C(=C/c1cccc(C=O)c1C)CC.
What is the InChIKey of 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde?
The InChIKey is CGGWUHZTHRKMFE-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H16O2/c1-4-12(11(3)16)8-13-6-5-7-14(9-15)10(13)2/h5-9,16H,3-4H2,1-2H3/b12-8+.
What are the key properties of 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde?
3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde is sourced from PubChem (CID 143951365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).