ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate

C16H26O4 — CID 135073060

IUPACethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate
SMILESCCOC(=O)C(C/C=C(\C)COCC=C(C)C)C(C)=O
InChIInChI=1S/C16H26O4/c1-6-20-16(18)15(14(5)17)8-7-13(4)11-19-10-9-12(2)3/h7,9,15H,6,8,10-11H2,1-5H3/b13-7+
InChIKeySGBPKPBGADRRIL-NTUHNPAUSA-N
MW282.38 g/mol
LogP3.07
Rot. Bonds9

About ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate

ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate (PubChem CID 135073060) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate
PubChem CID135073060
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate
SMILESCCOC(=O)C(C/C=C(\C)COCC=C(C)C)C(C)=O
InChIInChI=1S/C16H26O4/c1-6-20-16(18)15(14(5)17)8-7-13(4)11-19-10-9-12(2)3/h7,9,15H,6,8,10-11H2,1-5H3/b13-7+
InChIKeySGBPKPBGADRRIL-NTUHNPAUSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate (CID 135073060) is ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate is CCOC(=O)C(C/C=C(\C)COCC=C(C)C)C(C)=O.
What is the InChIKey of ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate?
The InChIKey is SGBPKPBGADRRIL-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-20-16(18)15(14(5)17)8-7-13(4)11-19-10-9-12(2)3/h7,9,15H,6,8,10-11H2,1-5H3/b13-7+.
What are the key properties of ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate?
ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate has a molecular weight of 282.38 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate is sourced from PubChem (CID 135073060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).