bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate

C16H28O4 — CID 90311508

IUPACbis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate
SMILESCC(C)CC=C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H28O4/c1-11(2)7-8-14(15(17)19-9-12(3)4)16(18)20-10-13(5)6/h8,11-13H,7,9-10H2,1-6H3
InChIKeyXOODBLWMDKTDCB-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.36
Rot. Bonds8

About bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate

bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate (PubChem CID 90311508) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate
PubChem CID90311508
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namebis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate
SMILESCC(C)CC=C(C(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C16H28O4/c1-11(2)7-8-14(15(17)19-9-12(3)4)16(18)20-10-13(5)6/h8,11-13H,7,9-10H2,1-6H3
InChIKeyXOODBLWMDKTDCB-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.36
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-(3-methylbutylidene)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate (CID 90311508) is bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate is CC(C)CC=C(C(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate?
The InChIKey is XOODBLWMDKTDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)7-8-14(15(17)19-9-12(3)4)16(18)20-10-13(5)6/h8,11-13H,7,9-10H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate?
bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate has a molecular weight of 284.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate is sourced from PubChem (CID 90311508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).