diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate

C15H22O4 — CID 90334711

IUPACdiethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate
SMILESC=C(/C=C\C=C/C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-5-8-9-10-12(4)11-13(14(16)18-6-2)15(17)19-7-3/h5,8-10,13H,4,6-7,11H2,1-3H3/b8-5-,10-9-
InChIKeyPXKIYZTWRUXQOO-IVXNCWGASA-N
MW266.34 g/mol
LogP2.81
Rot. Bonds8

About diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate

diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate (PubChem CID 90334711) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate
PubChem CID90334711
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate
SMILESC=C(/C=C\C=C/C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22O4/c1-5-8-9-10-12(4)11-13(14(16)18-6-2)15(17)19-7-3/h5,8-10,13H,4,6-7,11H2,1-3H3/b8-5-,10-9-
InChIKeyPXKIYZTWRUXQOO-IVXNCWGASA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.81
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-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate (CID 90334711) is diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate is C=C(/C=C\C=C/C)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate?
The InChIKey is PXKIYZTWRUXQOO-IVXNCWGASA-N. The full InChI is InChI=1S/C15H22O4/c1-5-8-9-10-12(4)11-13(14(16)18-6-2)15(17)19-7-3/h5,8-10,13H,4,6-7,11H2,1-3H3/b8-5-,10-9-.
What are the key properties of diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate?
diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate has a molecular weight of 266.34 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]propanedioate is sourced from PubChem (CID 90334711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).