ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate

C12H20O3 — CID 5363088

IUPACethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate
SMILESC/C=C(\C)CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-6-9(3)8-12(5,10(4)13)11(14)15-7-2/h6H,7-8H2,1-5H3/b9-6+
InChIKeyOFPGNENFBAKLKN-RMKNXTFCSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds5

About ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate

ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate (PubChem CID 5363088) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate
PubChem CID5363088
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate
SMILESC/C=C(\C)CC(C)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O3/c1-6-9(3)8-12(5,10(4)13)11(14)15-7-2/h6H,7-8H2,1-5H3/b9-6+
InChIKeyOFPGNENFBAKLKN-RMKNXTFCSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
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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Related Compounds

4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
1,3-Dimethyl-2-oxocyclohex-3-enecarboxylic acid, methyl ester
CID 557505
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
6-Octenoic acid, 7-methyl-3-oxo-, ethyl ester
CID 10512165
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
4-Hexenoic acid, 2-acetyl-2,4,5-trimethyl-, ethyl ester
CID 536296
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4,8-Decadienoic acid, 2-acetyl-5,9-dimethyl-, ethyl ester, (E)-
CID 5363419
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate?
The IUPAC name of ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate (CID 5363088) is ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate.
What is the SMILES notation for ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate?
The canonical SMILES for ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate is C/C=C(\C)CC(C)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate?
The InChIKey is OFPGNENFBAKLKN-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-9(3)8-12(5,10(4)13)11(14)15-7-2/h6H,7-8H2,1-5H3/b9-6+.
What are the key properties of ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate?
ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-acetyl-2,4-dimethylhex-4-enoate is sourced from PubChem (CID 5363088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).