(2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal

C16H20O2 — CID 10014718

IUPAC(2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal
SMILESCOc1ccc(/C=C/C(=C\C=O)C(C)(C)C)cc1
InChIInChI=1S/C16H20O2/c1-16(2,3)14(11-12-17)8-5-13-6-9-15(18-4)10-7-13/h5-12H,1-4H3/b8-5+,14-11+
InChIKeyDZZWWQFPASIQCR-HLSRHWEPSA-N
MW244.33 g/mol
LogP3.88
Rot. Bonds4

About (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal

(2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal (PubChem CID 10014718) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal
PubChem CID10014718
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal
SMILESCOc1ccc(/C=C/C(=C\C=O)C(C)(C)C)cc1
InChIInChI=1S/C16H20O2/c1-16(2,3)14(11-12-17)8-5-13-6-9-15(18-4)10-7-13/h5-12H,1-4H3/b8-5+,14-11+
InChIKeyDZZWWQFPASIQCR-HLSRHWEPSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal 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 (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal (CID 10014718) is (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal is COc1ccc(/C=C/C(=C\C=O)C(C)(C)C)cc1.
What is the InChIKey of (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal?
The InChIKey is DZZWWQFPASIQCR-HLSRHWEPSA-N. The full InChI is InChI=1S/C16H20O2/c1-16(2,3)14(11-12-17)8-5-13-6-9-15(18-4)10-7-13/h5-12H,1-4H3/b8-5+,14-11+.
What are the key properties of (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal?
(2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal has a molecular weight of 244.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-tert-butyl-5-(4-methoxyphenyl)penta-2,4-dienal is sourced from PubChem (CID 10014718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).