diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate

C16H26O4 — CID 102307783

IUPACdiethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C(C)C=C(C)C)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-6-19-15(17)14(16(18)20-7-2)10-8-9-13(5)11-12(3)4/h8-9,11,13-14H,6-7,10H2,1-5H3/b9-8+
InChIKeyMZMNQSOXXNKUFM-CMDGGOBGSA-N
MW282.38 g/mol
LogP3.28
Rot. Bonds8

About diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate

diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate (PubChem CID 102307783) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate
PubChem CID102307783
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate
SMILESCCOC(=O)C(C/C=C/C(C)C=C(C)C)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-6-19-15(17)14(16(18)20-7-2)10-8-9-13(5)11-12(3)4/h8-9,11,13-14H,6-7,10H2,1-5H3/b9-8+
InChIKeyMZMNQSOXXNKUFM-CMDGGOBGSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate (CID 102307783) is diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate is CCOC(=O)C(C/C=C/C(C)C=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate?
The InChIKey is MZMNQSOXXNKUFM-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-19-15(17)14(16(18)20-7-2)10-8-9-13(5)11-12(3)4/h8-9,11,13-14H,6-7,10H2,1-5H3/b9-8+.
What are the key properties of diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate?
diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-4,6-dimethylhepta-2,5-dienyl]propanedioate is sourced from PubChem (CID 102307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).