bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate

C18H32O4 — CID 90311105

IUPACbis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate
SMILESCCCC(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)CC
InChIInChI=1S/C18H32O4/c1-7-9-15(8-2)10-16(17(19)21-11-13(3)4)18(20)22-12-14(5)6/h10,13-15H,7-9,11-12H2,1-6H3
InChIKeyWDMDEUNGXWVPCM-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.14
Rot. Bonds10

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

bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate (PubChem CID 90311105) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate
PubChem CID90311105
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namebis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate
SMILESCCCC(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)CC
InChIInChI=1S/C18H32O4/c1-7-9-15(8-2)10-16(17(19)21-11-13(3)4)18(20)22-12-14(5)6/h10,13-15H,7-9,11-12H2,1-6H3
InChIKeyWDMDEUNGXWVPCM-UHFFFAOYSA-N
XLogP4.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.14
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-(2-ethylpentylidene)propanedioate?
The IUPAC name of bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate (CID 90311105) is bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate is CCCC(C=C(C(=O)OCC(C)C)C(=O)OCC(C)C)CC.
What is the InChIKey of bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate?
The InChIKey is WDMDEUNGXWVPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-7-9-15(8-2)10-16(17(19)21-11-13(3)4)18(20)22-12-14(5)6/h10,13-15H,7-9,11-12H2,1-6H3.
What are the key properties of bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate?
bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate has a molecular weight of 312.45 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-(2-ethylpentylidene)propanedioate is sourced from PubChem (CID 90311105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).