diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate

C26H36O4 — CID 53381295

IUPACdiethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/c1ccccc1)(C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C26H36O4/c1-6-29-24(27)26(25(28)30-7-2,19-12-17-23-15-9-8-10-16-23)20-18-22(5)14-11-13-21(3)4/h8-10,12-13,15-18H,6-7,11,14,19-20H2,1-5H3/b17-12+,22-18+
InChIKeyGPDXQZAASBUUQM-SUVVCHFKSA-N
MW412.57 g/mol
LogP6.29
Rot. Bonds12

About diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate

diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate (PubChem CID 53381295) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
PubChem CID53381295
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Namediethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/c1ccccc1)(C/C=C(\C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C26H36O4/c1-6-29-24(27)26(25(28)30-7-2,19-12-17-23-15-9-8-10-16-23)20-18-22(5)14-11-13-21(3)4/h8-10,12-13,15-18H,6-7,11,14,19-20H2,1-5H3/b17-12+,22-18+
InChIKeyGPDXQZAASBUUQM-SUVVCHFKSA-N
XLogP6.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.29
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'}

Analyze diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4E)-2-hydroxy-5,9-dimethyl-2-phenyldeca-4,8-dienoate
CID 102457391
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
diethyl 2-(3-naphthalen-2-ylpropyl)-2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate
CID 139782913
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
dibenzyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 46188652
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]propanedioate
CID 102474500
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl (6E)-2,2,7,11-tetramethyl-3-oxododeca-6,10-dienoate
CID 71815721

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate (CID 53381295) is diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/c1ccccc1)(C/C=C(\C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate?
The InChIKey is GPDXQZAASBUUQM-SUVVCHFKSA-N. The full InChI is InChI=1S/C26H36O4/c1-6-29-24(27)26(25(28)30-7-2,19-12-17-23-15-9-8-10-16-23)20-18-22(5)14-11-13-21(3)4/h8-10,12-13,15-18H,6-7,11,14,19-20H2,1-5H3/b17-12+,22-18+.
What are the key properties of diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate?
diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate has a molecular weight of 412.57 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate is sourced from PubChem (CID 53381295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).