dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate

C16H26O4 — CID 135012895

IUPACdimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate
SMILESCCC/C=C(/C=C/CC(C(=O)OC)C(=O)OC)CCC
InChIInChI=1S/C16H26O4/c1-5-7-10-13(9-6-2)11-8-12-14(15(17)19-3)16(18)20-4/h8,10-11,14H,5-7,9,12H2,1-4H3/b11-8+,13-10+
InChIKeyAOEMEOCLKSPFLU-QLVLWNPDSA-N
MW282.38 g/mol
LogP3.42
Rot. Bonds9

About dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate

dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate (PubChem CID 135012895) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate
PubChem CID135012895
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namedimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate
SMILESCCC/C=C(/C=C/CC(C(=O)OC)C(=O)OC)CCC
InChIInChI=1S/C16H26O4/c1-5-7-10-13(9-6-2)11-8-12-14(15(17)19-3)16(18)20-4/h8,10-11,14H,5-7,9,12H2,1-4H3/b11-8+,13-10+
InChIKeyAOEMEOCLKSPFLU-QLVLWNPDSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.42
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 dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate (CID 135012895) is dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate is CCC/C=C(/C=C/CC(C(=O)OC)C(=O)OC)CCC.
What is the InChIKey of dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate?
The InChIKey is AOEMEOCLKSPFLU-QLVLWNPDSA-N. The full InChI is InChI=1S/C16H26O4/c1-5-7-10-13(9-6-2)11-8-12-14(15(17)19-3)16(18)20-4/h8,10-11,14H,5-7,9,12H2,1-4H3/b11-8+,13-10+.
What are the key properties of dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate?
dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate is sourced from PubChem (CID 135012895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).