ethyl 2-acetyl-3-ethenyl-2-methyloctanoate

C15H26O3 — CID 146162223

IUPACethyl 2-acetyl-3-ethenyl-2-methyloctanoate
SMILESC=CC(CCCCC)C(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H26O3/c1-6-9-10-11-13(7-2)15(5,12(4)16)14(17)18-8-3/h7,13H,2,6,8-11H2,1,3-5H3
InChIKeyVATRQHQPQSZBIV-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.53
Rot. Bonds9

About ethyl 2-acetyl-3-ethenyl-2-methyloctanoate

ethyl 2-acetyl-3-ethenyl-2-methyloctanoate (PubChem CID 146162223) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 2-acetyl-3-ethenyl-2-methyloctanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-3-ethenyl-2-methyloctanoate
PubChem CID146162223
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl 2-acetyl-3-ethenyl-2-methyloctanoate
SMILESC=CC(CCCCC)C(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C15H26O3/c1-6-9-10-11-13(7-2)15(5,12(4)16)14(17)18-8-3/h7,13H,2,6,8-11H2,1,3-5H3
InChIKeyVATRQHQPQSZBIV-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-acetyl-3-ethenyl-2-methyloctanoate?
The IUPAC name of ethyl 2-acetyl-3-ethenyl-2-methyloctanoate (CID 146162223) is ethyl 2-acetyl-3-ethenyl-2-methyloctanoate.
What is the SMILES notation for ethyl 2-acetyl-3-ethenyl-2-methyloctanoate?
The canonical SMILES for ethyl 2-acetyl-3-ethenyl-2-methyloctanoate is C=CC(CCCCC)C(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-3-ethenyl-2-methyloctanoate?
The InChIKey is VATRQHQPQSZBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-9-10-11-13(7-2)15(5,12(4)16)14(17)18-8-3/h7,13H,2,6,8-11H2,1,3-5H3.
What are the key properties of ethyl 2-acetyl-3-ethenyl-2-methyloctanoate?
ethyl 2-acetyl-3-ethenyl-2-methyloctanoate has a molecular weight of 254.37 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-ethenyl-2-methyloctanoate is sourced from PubChem (CID 146162223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).