diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate

C22H36O4 — CID 54248194

IUPACdiethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C22H36O4/c1-7-25-21(23)20(22(24)26-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h11,13,15,20H,7-10,12,14,16H2,1-6H3
InChIKeyQUUZZWDEXJOMTE-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.54
Rot. Bonds12

About diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate

diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate (PubChem CID 54248194) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate
PubChem CID54248194
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namediethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate
SMILESCCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C22H36O4/c1-7-25-21(23)20(22(24)26-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h11,13,15,20H,7-10,12,14,16H2,1-6H3
InChIKeyQUUZZWDEXJOMTE-UHFFFAOYSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.54
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
The IUPAC name of diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate (CID 54248194) is diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate.
What is the SMILES notation for diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
The canonical SMILES for diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate is CCOC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
The InChIKey is QUUZZWDEXJOMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-7-25-21(23)20(22(24)26-8-2)16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h11,13,15,20H,7-10,12,14,16H2,1-6H3.
What are the key properties of diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate?
diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,7,11-trimethyldodeca-2,6,10-trienyl)propanedioate is sourced from PubChem (CID 54248194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).