diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate

C17H28O4 — CID 12530185

IUPACdiethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
SMILESCCOC(=O)C(C/C=C(/C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-
InChIKeyCNARYHFSSZYVQJ-KAMYIIQDSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds9

About diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate

diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate (PubChem CID 12530185) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
PubChem CID12530185
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate
SMILESCCOC(=O)C(C/C=C(/C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-
InChIKeyCNARYHFSSZYVQJ-KAMYIIQDSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
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-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate (CID 12530185) is diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate is CCOC(=O)C(C/C=C(/C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
The InChIKey is CNARYHFSSZYVQJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-20-16(18)15(17(19)21-7-2)12-11-14(5)10-8-9-13(3)4/h9,11,15H,6-8,10,12H2,1-5H3/b14-11-.
What are the key properties of diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate?
diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2Z)-3,7-dimethylocta-2,6-dienyl]propanedioate is sourced from PubChem (CID 12530185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).