diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate

C20H32O7 — CID 11014479

IUPACdiethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate
SMILESCCOC(=O)OC/C(C)=C/CC/C(C)=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H32O7/c1-6-24-18(21)17(19(22)25-7-2)13-12-15(4)10-9-11-16(5)14-27-20(23)26-8-3/h11-12,17H,6-10,13-14H2,1-5H3/b15-12+,16-11+
InChIKeyOFNNXWZKMBVMOI-KSELWQEASA-N
MW384.47 g/mol
LogP3.96
Rot. Bonds12

About diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate

diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate (PubChem CID 11014479) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate
PubChem CID11014479
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Namediethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate
SMILESCCOC(=O)OC/C(C)=C/CC/C(C)=C/CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H32O7/c1-6-24-18(21)17(19(22)25-7-2)13-12-15(4)10-9-11-16(5)14-27-20(23)26-8-3/h11-12,17H,6-10,13-14H2,1-5H3/b15-12+,16-11+
InChIKeyOFNNXWZKMBVMOI-KSELWQEASA-N
XLogP3.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate?
The IUPAC name of diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate (CID 11014479) is diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate is CCOC(=O)OC/C(C)=C/CC/C(C)=C/CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate?
The InChIKey is OFNNXWZKMBVMOI-KSELWQEASA-N. The full InChI is InChI=1S/C20H32O7/c1-6-24-18(21)17(19(22)25-7-2)13-12-15(4)10-9-11-16(5)14-27-20(23)26-8-3/h11-12,17H,6-10,13-14H2,1-5H3/b15-12+,16-11+.
What are the key properties of diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate?
diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate has a molecular weight of 384.47 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E,6E)-8-ethoxycarbonyloxy-3,7-dimethylocta-2,6-dienyl]propanedioate is sourced from PubChem (CID 11014479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).