diethyl (2E,7E)-nona-2,7-dienedioate

C13H20O4 — CID 10999125

IUPACdiethyl (2E,7E)-nona-2,7-dienedioate
SMILESCCOC(=O)/C=C/CCC/C=C/C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h8-11H,3-7H2,1-2H3/b10-8+,11-9+
InChIKeyDGDKCADOPSQFGL-GFULKKFKSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds8

About diethyl (2E,7E)-nona-2,7-dienedioate

diethyl (2E,7E)-nona-2,7-dienedioate (PubChem CID 10999125) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl (2E,7E)-nona-2,7-dienedioate.

Molecular Properties

Compound Namediethyl (2E,7E)-nona-2,7-dienedioate
PubChem CID10999125
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl (2E,7E)-nona-2,7-dienedioate
SMILESCCOC(=O)/C=C/CCC/C=C/C(=O)OCC
InChIInChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h8-11H,3-7H2,1-2H3/b10-8+,11-9+
InChIKeyDGDKCADOPSQFGL-GFULKKFKSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2E,7E)-nona-2,7-dienedioate?
The IUPAC name of diethyl (2E,7E)-nona-2,7-dienedioate (CID 10999125) is diethyl (2E,7E)-nona-2,7-dienedioate.
What is the SMILES notation for diethyl (2E,7E)-nona-2,7-dienedioate?
The canonical SMILES for diethyl (2E,7E)-nona-2,7-dienedioate is CCOC(=O)/C=C/CCC/C=C/C(=O)OCC.
What is the InChIKey of diethyl (2E,7E)-nona-2,7-dienedioate?
The InChIKey is DGDKCADOPSQFGL-GFULKKFKSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-16-12(14)10-8-6-5-7-9-11-13(15)17-4-2/h8-11H,3-7H2,1-2H3/b10-8+,11-9+.
What are the key properties of diethyl (2E,7E)-nona-2,7-dienedioate?
diethyl (2E,7E)-nona-2,7-dienedioate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,7E)-nona-2,7-dienedioate is sourced from PubChem (CID 10999125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).