ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate

C17H28O3 — CID 5363125

IUPACethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate
SMILESCCOC(=O)C(C)(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C17H28O3/c1-7-20-16(19)17(6,15(5)18)12-11-14(4)10-8-9-13(2)3/h9,11H,7-8,10,12H2,1-6H3/b14-11+
InChIKeyLAELPDRKQURVPS-SDNWHVSQSA-N
MW280.41 g/mol
LogP4.23
Rot. Bonds8

About ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate

ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate (PubChem CID 5363125) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate.

Molecular Properties

Compound Nameethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate
PubChem CID5363125
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate
SMILESCCOC(=O)C(C)(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C17H28O3/c1-7-20-16(19)17(6,15(5)18)12-11-14(4)10-8-9-13(2)3/h9,11H,7-8,10,12H2,1-6H3/b14-11+
InChIKeyLAELPDRKQURVPS-SDNWHVSQSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate?
The IUPAC name of ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate (CID 5363125) is ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate.
What is the SMILES notation for ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate?
The canonical SMILES for ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate is CCOC(=O)C(C)(C/C=C(\C)CCC=C(C)C)C(C)=O.
What is the InChIKey of ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate?
The InChIKey is LAELPDRKQURVPS-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H28O3/c1-7-20-16(19)17(6,15(5)18)12-11-14(4)10-8-9-13(2)3/h9,11H,7-8,10,12H2,1-6H3/b14-11+.
What are the key properties of ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate?
ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate has a molecular weight of 280.41 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-acetyl-2,5,9-trimethyldeca-4,8-dienoate is sourced from PubChem (CID 5363125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).