bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate

C15H26O4 — CID 90311188

IUPACbis(2-methylpropyl) 2-butan-2-ylidenepropanedioate
SMILESCCC(C)=C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-7-12(6)13(14(16)18-8-10(2)3)15(17)19-9-11(4)5/h10-11H,7-9H2,1-6H3
InChIKeyHSNHEFHDMMZAFP-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds7

About bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate

bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate (PubChem CID 90311188) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-butan-2-ylidenepropanedioate
PubChem CID90311188
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namebis(2-methylpropyl) 2-butan-2-ylidenepropanedioate
SMILESCCC(C)=C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C15H26O4/c1-7-12(6)13(14(16)18-8-10(2)3)15(17)19-9-11(4)5/h10-11H,7-9H2,1-6H3
InChIKeyHSNHEFHDMMZAFP-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate?
The IUPAC name of bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate (CID 90311188) is bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate is CCC(C)=C(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate?
The InChIKey is HSNHEFHDMMZAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-12(6)13(14(16)18-8-10(2)3)15(17)19-9-11(4)5/h10-11H,7-9H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate?
bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-butan-2-ylidenepropanedioate is sourced from PubChem (CID 90311188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).