diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate

C15H24O4 — CID 5370146

IUPACdiethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate
SMILESC=C(C)/C=C/C(C)(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-7-18-13(16)12(14(17)19-8-2)15(5,6)10-9-11(3)4/h9-10,12H,3,7-8H2,1-2,4-6H3/b10-9+
InChIKeyCEMJHYHGNTVTOT-MDZDMXLPSA-N
MW268.35 g/mol
LogP2.89
Rot. Bonds7

About diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate

diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate (PubChem CID 5370146) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate
PubChem CID5370146
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate
SMILESC=C(C)/C=C/C(C)(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-7-18-13(16)12(14(17)19-8-2)15(5,6)10-9-11(3)4/h9-10,12H,3,7-8H2,1-2,4-6H3/b10-9+
InChIKeyCEMJHYHGNTVTOT-MDZDMXLPSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate (CID 5370146) is diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate is C=C(C)/C=C/C(C)(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate?
The InChIKey is CEMJHYHGNTVTOT-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H24O4/c1-7-18-13(16)12(14(17)19-8-2)15(5,6)10-9-11(3)4/h9-10,12H,3,7-8H2,1-2,4-6H3/b10-9+.
What are the key properties of diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate?
diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3E)-2,5-dimethylhexa-3,5-dien-2-yl]propanedioate is sourced from PubChem (CID 5370146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).