diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate

C15H24O4 — CID 134858540

IUPACdiethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate
SMILESC/C=C(/C)C/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-12(4)10-8-9-11-13(14(16)18-6-2)15(17)19-7-3/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-8+,12-5-
InChIKeyPBMKZLGIYRNUTJ-OTTRDGPLSA-N
MW268.35 g/mol
LogP3.03
Rot. Bonds8

About diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate

diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate (PubChem CID 134858540) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate
PubChem CID134858540
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate
SMILESC/C=C(/C)C/C=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-5-12(4)10-8-9-11-13(14(16)18-6-2)15(17)19-7-3/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-8+,12-5-
InChIKeyPBMKZLGIYRNUTJ-OTTRDGPLSA-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': '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,5Z)-5-methylhepta-2,5-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate (CID 134858540) is diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate is C/C=C(/C)C/C=C/CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate?
The InChIKey is PBMKZLGIYRNUTJ-OTTRDGPLSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-12(4)10-8-9-11-13(14(16)18-6-2)15(17)19-7-3/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-8+,12-5-.
What are the key properties of diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate?
diethyl 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate 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 2-[(2E,5Z)-5-methylhepta-2,5-dienyl]propanedioate is sourced from PubChem (CID 134858540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).