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

C16H26O3 — CID 5363419

IUPACethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
SMILESCCOC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C16H26O3/c1-6-19-16(18)15(14(5)17)11-10-13(4)9-7-8-12(2)3/h8,10,15H,6-7,9,11H2,1-5H3/b13-10+
InChIKeyBYPQAGFTLOOIJF-JLHYYAGUSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds8

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

ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate (PubChem CID 5363419) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Nameethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
PubChem CID5363419
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate
SMILESCCOC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C16H26O3/c1-6-19-16(18)15(14(5)17)11-10-13(4)9-7-8-12(2)3/h8,10,15H,6-7,9,11H2,1-5H3/b13-10+
InChIKeyBYPQAGFTLOOIJF-JLHYYAGUSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.84
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-5,9-dimethyldeca-4,8-dienoate?
The IUPAC name of ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate (CID 5363419) is ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate.
What is the SMILES notation for ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The canonical SMILES for ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate is CCOC(=O)C(C/C=C(\C)CCC=C(C)C)C(C)=O.
What is the InChIKey of ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
The InChIKey is BYPQAGFTLOOIJF-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-16(18)15(14(5)17)11-10-13(4)9-7-8-12(2)3/h8,10,15H,6-7,9,11H2,1-5H3/b13-10+.
What are the key properties of ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate?
ethyl (4E)-2-acetyl-5,9-dimethyldeca-4,8-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.84, 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-5,9-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 5363419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).