(2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal

C19H26O — CID 10659685

IUPAC(2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal
SMILESCC(C)(C)c1cc(/C=C/C=C/C=O)cc(C(C)(C)C)c1
InChIInChI=1S/C19H26O/c1-18(2,3)16-12-15(10-8-7-9-11-20)13-17(14-16)19(4,5)6/h7-14H,1-6H3/b9-7+,10-8+
InChIKeyNFLUETBIOKQRLL-FIFLTTCUSA-N
MW270.42 g/mol
LogP5.05
Rot. Bonds3

About (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal

(2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal (PubChem CID 10659685) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal
PubChem CID10659685
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name(2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal
SMILESCC(C)(C)c1cc(/C=C/C=C/C=O)cc(C(C)(C)C)c1
InChIInChI=1S/C19H26O/c1-18(2,3)16-12-15(10-8-7-9-11-20)13-17(14-16)19(4,5)6/h7-14H,1-6H3/b9-7+,10-8+
InChIKeyNFLUETBIOKQRLL-FIFLTTCUSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal (CID 10659685) is (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal is CC(C)(C)c1cc(/C=C/C=C/C=O)cc(C(C)(C)C)c1.
What is the InChIKey of (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal?
The InChIKey is NFLUETBIOKQRLL-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H26O/c1-18(2,3)16-12-15(10-8-7-9-11-20)13-17(14-16)19(4,5)6/h7-14H,1-6H3/b9-7+,10-8+.
What are the key properties of (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal?
(2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal has a molecular weight of 270.42 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,5-ditert-butylphenyl)penta-2,4-dienal is sourced from PubChem (CID 10659685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).