diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate

C15H24O4 — CID 11334681

IUPACdiethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
SMILESC=C(CC=C(C)C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-18-14(16)13(15(17)19-7-2)10-12(5)9-8-11(3)4/h8,13H,5-7,9-10H2,1-4H3
InChIKeyWESFSARMFDOGRU-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.03
Rot. Bonds8

About diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate

diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate (PubChem CID 11334681) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
PubChem CID11334681
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
SMILESC=C(CC=C(C)C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-18-14(16)13(15(17)19-7-2)10-12(5)9-8-11(3)4/h8,13H,5-7,9-10H2,1-4H3
InChIKeyWESFSARMFDOGRU-UHFFFAOYSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate?
The IUPAC name of diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate (CID 11334681) is diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate?
The canonical SMILES for diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate is C=C(CC=C(C)C)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate?
The InChIKey is WESFSARMFDOGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-18-14(16)13(15(17)19-7-2)10-12(5)9-8-11(3)4/h8,13H,5-7,9-10H2,1-4H3.
What are the key properties of diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate?
diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate is sourced from PubChem (CID 11334681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).