diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate

C16H26O4 — CID 10850482

IUPACdiethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CCC(CC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-7-19-14(17)16(11-13(5)6,10-9-12(3)4)15(18)20-8-2/h3,5,7-11H2,1-2,4,6H3
InChIKeyZYAJXCAPXMRZBC-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds9

About diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate

diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate (PubChem CID 10850482) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate
PubChem CID10850482
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CCC(CC(=C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-7-19-14(17)16(11-13(5)6,10-9-12(3)4)15(18)20-8-2/h3,5,7-11H2,1-2,4,6H3
InChIKeyZYAJXCAPXMRZBC-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
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-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
The IUPAC name of diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate (CID 10850482) is diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate is C=C(C)CCC(CC(=C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
The InChIKey is ZYAJXCAPXMRZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-19-14(17)16(11-13(5)6,10-9-12(3)4)15(18)20-8-2/h3,5,7-11H2,1-2,4,6H3.
What are the key properties of diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate?
diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-3-enyl)-2-(2-methylprop-2-enyl)propanedioate is sourced from PubChem (CID 10850482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).