ethyl 3-acetyl-4,4-dimethylhex-5-enoate

C12H20O3 — CID 71372208

IUPACethyl 3-acetyl-4,4-dimethylhex-5-enoate
SMILESC=CC(C)(C)C(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H20O3/c1-6-12(4,5)10(9(3)13)8-11(14)15-7-2/h6,10H,1,7-8H2,2-5H3
InChIKeyHJHBGVVCHFRJCZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.36
Rot. Bonds6

About ethyl 3-acetyl-4,4-dimethylhex-5-enoate

ethyl 3-acetyl-4,4-dimethylhex-5-enoate (PubChem CID 71372208) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 3-acetyl-4,4-dimethylhex-5-enoate.

Molecular Properties

Compound Nameethyl 3-acetyl-4,4-dimethylhex-5-enoate
PubChem CID71372208
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 3-acetyl-4,4-dimethylhex-5-enoate
SMILESC=CC(C)(C)C(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H20O3/c1-6-12(4,5)10(9(3)13)8-11(14)15-7-2/h6,10H,1,7-8H2,2-5H3
InChIKeyHJHBGVVCHFRJCZ-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-acetyl-4,4-dimethylhex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-4,4-dimethylhex-5-enoate?
The IUPAC name of ethyl 3-acetyl-4,4-dimethylhex-5-enoate (CID 71372208) is ethyl 3-acetyl-4,4-dimethylhex-5-enoate.
What is the SMILES notation for ethyl 3-acetyl-4,4-dimethylhex-5-enoate?
The canonical SMILES for ethyl 3-acetyl-4,4-dimethylhex-5-enoate is C=CC(C)(C)C(CC(=O)OCC)C(C)=O.
What is the InChIKey of ethyl 3-acetyl-4,4-dimethylhex-5-enoate?
The InChIKey is HJHBGVVCHFRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-12(4,5)10(9(3)13)8-11(14)15-7-2/h6,10H,1,7-8H2,2-5H3.
What are the key properties of ethyl 3-acetyl-4,4-dimethylhex-5-enoate?
ethyl 3-acetyl-4,4-dimethylhex-5-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-4,4-dimethylhex-5-enoate is sourced from PubChem (CID 71372208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).