2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate

C21H28O3 — CID 20836251

IUPAC2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(=C/C=C/c1ccccc1)C(C)=O
InChIInChI=1S/C21H28O3/c1-4-6-11-18(5-2)16-24-21(23)20(17(3)22)15-10-14-19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16H2,1-3H3/b14-10+,20-15+
InChIKeyCOGSJLDNUHGNQV-LTRZOUJXSA-N
MW328.45 g/mol
LogP4.97
Rot. Bonds10

About 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate

2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate (PubChem CID 20836251) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Name2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate
PubChem CID20836251
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate
SMILESCCCCC(CC)COC(=O)/C(=C/C=C/c1ccccc1)C(C)=O
InChIInChI=1S/C21H28O3/c1-4-6-11-18(5-2)16-24-21(23)20(17(3)22)15-10-14-19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16H2,1-3H3/b14-10+,20-15+
InChIKeyCOGSJLDNUHGNQV-LTRZOUJXSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate?
The IUPAC name of 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate (CID 20836251) is 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate?
The canonical SMILES for 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate is CCCCC(CC)COC(=O)/C(=C/C=C/c1ccccc1)C(C)=O.
What is the InChIKey of 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate?
The InChIKey is COGSJLDNUHGNQV-LTRZOUJXSA-N. The full InChI is InChI=1S/C21H28O3/c1-4-6-11-18(5-2)16-24-21(23)20(17(3)22)15-10-14-19-12-8-7-9-13-19/h7-10,12-15,18H,4-6,11,16H2,1-3H3/b14-10+,20-15+.
What are the key properties of 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate?
2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate has a molecular weight of 328.45 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2E,4E)-2-acetyl-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 20836251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).