ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate

C15H26O3 — CID 59350097

IUPACethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
SMILESCCOC(=O)C(C)(CC=C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-8-18-13(17)15(7,10-9-11(2)3)12(16)14(4,5)6/h9H,8,10H2,1-7H3
InChIKeyVJJWGBOUYUOUMO-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.53
Rot. Bonds5

About ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate

ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate (PubChem CID 59350097) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
PubChem CID59350097
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate
SMILESCCOC(=O)C(C)(CC=C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H26O3/c1-8-18-13(17)15(7,10-9-11(2)3)12(16)14(4,5)6/h9H,8,10H2,1-7H3
InChIKeyVJJWGBOUYUOUMO-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.53
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'}

Analyze ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-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 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate (CID 59350097) is ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate is CCOC(=O)C(C)(CC=C(C)C)C(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
The InChIKey is VJJWGBOUYUOUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-8-18-13(17)15(7,10-9-11(2)3)12(16)14(4,5)6/h9H,8,10H2,1-7H3.
What are the key properties of ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate?
ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoyl)-2,5-dimethylhex-4-enoate is sourced from PubChem (CID 59350097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).