ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate

C16H26O3 — CID 539822

IUPACethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)(CC=C(C)C)C(C)=O
InChIInChI=1S/C16H26O3/c1-7-19-15(18)16(14(6)17,10-8-12(2)3)11-9-13(4)5/h8-9H,7,10-11H2,1-6H3
InChIKeyJYXZJYBMNMUOJX-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.84
Rot. Bonds7

About ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate

ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate (PubChem CID 539822) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate
PubChem CID539822
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate
SMILESCCOC(=O)C(CC=C(C)C)(CC=C(C)C)C(C)=O
InChIInChI=1S/C16H26O3/c1-7-19-15(18)16(14(6)17,10-8-12(2)3)11-9-13(4)5/h8-9H,7,10-11H2,1-6H3
InChIKeyJYXZJYBMNMUOJX-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate?
The IUPAC name of ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate (CID 539822) is ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate?
The canonical SMILES for ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate is CCOC(=O)C(CC=C(C)C)(CC=C(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate?
The InChIKey is JYXZJYBMNMUOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-7-19-15(18)16(14(6)17,10-8-12(2)3)11-9-13(4)5/h8-9H,7,10-11H2,1-6H3.
What are the key properties of ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate?
ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-methyl-2-(3-methylbut-2-enyl)hex-4-enoate is sourced from PubChem (CID 539822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).