diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate

C15H24O4 — CID 134941268

IUPACdiethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate
SMILESCCOC(=O)/C=C/CC(C)(C)C/C=C/C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-18-13(16)9-7-11-15(3,4)12-8-10-14(17)19-6-2/h7-10H,5-6,11-12H2,1-4H3/b9-7+,10-8+
InChIKeyZIBYLLMTJFVORM-FIFLTTCUSA-N
MW268.35 g/mol
LogP3.03
Rot. Bonds8

About diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate

diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate (PubChem CID 134941268) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate.

Molecular Properties

Compound Namediethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate
PubChem CID134941268
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate
SMILESCCOC(=O)/C=C/CC(C)(C)C/C=C/C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-18-13(16)9-7-11-15(3,4)12-8-10-14(17)19-6-2/h7-10H,5-6,11-12H2,1-4H3/b9-7+,10-8+
InChIKeyZIBYLLMTJFVORM-FIFLTTCUSA-N
XLogP3.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate?
The IUPAC name of diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate (CID 134941268) is diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate.
What is the SMILES notation for diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate?
The canonical SMILES for diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate is CCOC(=O)/C=C/CC(C)(C)C/C=C/C(=O)OCC.
What is the InChIKey of diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate?
The InChIKey is ZIBYLLMTJFVORM-FIFLTTCUSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-18-13(16)9-7-11-15(3,4)12-8-10-14(17)19-6-2/h7-10H,5-6,11-12H2,1-4H3/b9-7+,10-8+.
What are the key properties of diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate?
diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate has a molecular weight of 268.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,7E)-5,5-dimethylnona-2,7-dienedioate is sourced from PubChem (CID 134941268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).