ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate

C13H22O3 — CID 536296

IUPACethyl 2-acetyl-2,4,5-trimethylhex-4-enoate
SMILESCCOC(=O)C(C)(CC(C)=C(C)C)C(C)=O
InChIInChI=1S/C13H22O3/c1-7-16-12(15)13(6,11(5)14)8-10(4)9(2)3/h7-8H2,1-6H3
InChIKeyRFFMJHZHNVNMBU-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate

ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate (PubChem CID 536296) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2,4,5-trimethylhex-4-enoate
PubChem CID536296
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 2-acetyl-2,4,5-trimethylhex-4-enoate
SMILESCCOC(=O)C(C)(CC(C)=C(C)C)C(C)=O
InChIInChI=1S/C13H22O3/c1-7-16-12(15)13(6,11(5)14)8-10(4)9(2)3/h7-8H2,1-6H3
InChIKeyRFFMJHZHNVNMBU-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
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-2,4,5-trimethylhex-4-enoate?
The IUPAC name of ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate (CID 536296) is ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate is CCOC(=O)C(C)(CC(C)=C(C)C)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate?
The InChIKey is RFFMJHZHNVNMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-16-12(15)13(6,11(5)14)8-10(4)9(2)3/h7-8H2,1-6H3.
What are the key properties of ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate?
ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2,4,5-trimethylhex-4-enoate is sourced from PubChem (CID 536296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).