bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate

C17H28O4 — CID 90311289

IUPACbis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate
SMILESCC(C)COC(=O)C(=CC1CCCC1)C(=O)OCC(C)C
InChIInChI=1S/C17H28O4/c1-12(2)10-20-16(18)15(9-14-7-5-6-8-14)17(19)21-11-13(3)4/h9,12-14H,5-8,10-11H2,1-4H3
InChIKeyKOFGSCFEOVDZIX-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.50
Rot. Bonds7

About bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate

bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate (PubChem CID 90311289) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate
PubChem CID90311289
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namebis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate
SMILESCC(C)COC(=O)C(=CC1CCCC1)C(=O)OCC(C)C
InChIInChI=1S/C17H28O4/c1-12(2)10-20-16(18)15(9-14-7-5-6-8-14)17(19)21-11-13(3)4/h9,12-14H,5-8,10-11H2,1-4H3
InChIKeyKOFGSCFEOVDZIX-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.50
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-(cyclopentylmethylidene)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate (CID 90311289) is bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate is CC(C)COC(=O)C(=CC1CCCC1)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate?
The InChIKey is KOFGSCFEOVDZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(2)10-20-16(18)15(9-14-7-5-6-8-14)17(19)21-11-13(3)4/h9,12-14H,5-8,10-11H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate?
bis(2-methylpropyl) 2-(cyclopentylmethylidene)propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.50, 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-(cyclopentylmethylidene)propanedioate is sourced from PubChem (CID 90311289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).