diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate

C17H26O5 — CID 11415653

IUPACdiethyl (2E,11E)-7-oxotrideca-2,11-dienedioate
SMILESCCOC(=O)/C=C/CCCC(=O)CCC/C=C/C(=O)OCC
InChIInChI=1S/C17H26O5/c1-3-21-16(19)13-9-5-7-11-15(18)12-8-6-10-14-17(20)22-4-2/h9-10,13-14H,3-8,11-12H2,1-2H3/b13-9+,14-10+
InChIKeyZVXOFYDHUGQBNY-UTLPMFLDSA-N
MW310.39 g/mol
LogP3.13
Rot. Bonds12

About diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate

diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate (PubChem CID 11415653) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate.

Molecular Properties

Compound Namediethyl (2E,11E)-7-oxotrideca-2,11-dienedioate
PubChem CID11415653
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namediethyl (2E,11E)-7-oxotrideca-2,11-dienedioate
SMILESCCOC(=O)/C=C/CCCC(=O)CCC/C=C/C(=O)OCC
InChIInChI=1S/C17H26O5/c1-3-21-16(19)13-9-5-7-11-15(18)12-8-6-10-14-17(20)22-4-2/h9-10,13-14H,3-8,11-12H2,1-2H3/b13-9+,14-10+
InChIKeyZVXOFYDHUGQBNY-UTLPMFLDSA-N
XLogP3.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,11E)-7-oxotrideca-2,11-dienedioate?
The IUPAC name of diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate (CID 11415653) is diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate.
What is the SMILES notation for diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate?
The canonical SMILES for diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate is CCOC(=O)/C=C/CCCC(=O)CCC/C=C/C(=O)OCC.
What is the InChIKey of diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate?
The InChIKey is ZVXOFYDHUGQBNY-UTLPMFLDSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-21-16(19)13-9-5-7-11-15(18)12-8-6-10-14-17(20)22-4-2/h9-10,13-14H,3-8,11-12H2,1-2H3/b13-9+,14-10+.
What are the key properties of diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate?
diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate has a molecular weight of 310.39 g/mol, XLogP of 3.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,11E)-7-oxotrideca-2,11-dienedioate is sourced from PubChem (CID 11415653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).