dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate

C17H24O4 — CID 11426343

IUPACdimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate
SMILESC=C(/C=C/CC(CC#CC)(C(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C17H24O4/c1-7-8-11-17(15(18)20-5,16(19)21-6)12-9-10-14(4)13(2)3/h9-10,13H,4,11-12H2,1-3,5-6H3/b10-9+
InChIKeyIYVHRXGGANLBHY-MDZDMXLPSA-N
MW292.38 g/mol
LogP2.89
Rot. Bonds7

About dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate

dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate (PubChem CID 11426343) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate
PubChem CID11426343
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namedimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate
SMILESC=C(/C=C/CC(CC#CC)(C(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C17H24O4/c1-7-8-11-17(15(18)20-5,16(19)21-6)12-9-10-14(4)13(2)3/h9-10,13H,4,11-12H2,1-3,5-6H3/b10-9+
InChIKeyIYVHRXGGANLBHY-MDZDMXLPSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate 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 dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate (CID 11426343) is dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate is C=C(/C=C/CC(CC#CC)(C(=O)OC)C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate?
The InChIKey is IYVHRXGGANLBHY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H24O4/c1-7-8-11-17(15(18)20-5,16(19)21-6)12-9-10-14(4)13(2)3/h9-10,13H,4,11-12H2,1-3,5-6H3/b10-9+.
What are the key properties of dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate?
dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate has a molecular weight of 292.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-2-ynyl-2-[(E)-5-methyl-4-methylidenehex-2-enyl]propanedioate is sourced from PubChem (CID 11426343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).