diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate

C25H38O7 — CID 139655892

IUPACdiethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate
SMILESCCOC(=O)C1OC(=O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)C1C(=O)OCC
InChIInChI=1S/C25H38O7/c1-7-29-23(26)20-21(25(28)32-22(20)24(27)30-8-2)31-16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h11,13,15,20-22H,7-10,12,14,16H2,1-6H3
InChIKeyZKSLYWKBEDVDEW-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.46
Rot. Bonds13

About diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate

diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate (PubChem CID 139655892) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate
PubChem CID139655892
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namediethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate
SMILESCCOC(=O)C1OC(=O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)C1C(=O)OCC
InChIInChI=1S/C25H38O7/c1-7-29-23(26)20-21(25(28)32-22(20)24(27)30-8-2)31-16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h11,13,15,20-22H,7-10,12,14,16H2,1-6H3
InChIKeyZKSLYWKBEDVDEW-UHFFFAOYSA-N
XLogP4.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Microporenic acid A
CID 139589917
Microporenic acid B
CID 139589918
Microporenic acid C
CID 139589919
Microporenic acid D
CID 139589920
Microporenic acid E
CID 139589921
Dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate
CID 162403013
(3R,4R,5R)-3-methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
CID 58444166
tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate
CID 59672007
Tris(3,7,11-trimethyldodeca-2,6,10-trienyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 72354048
3-Methyl-3,4-bis(3-methylbut-2-enoxy)-5-(3-methylbut-2-enoxymethyl)oxolan-2-one
CID 76787670
Trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
CID 139655704
Triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
CID 139655837

Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate?
The IUPAC name of diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate (CID 139655892) is diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate.
What is the SMILES notation for diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate?
The canonical SMILES for diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate is CCOC(=O)C1OC(=O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)C1C(=O)OCC.
What is the InChIKey of diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate?
The InChIKey is ZKSLYWKBEDVDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O7/c1-7-29-23(26)20-21(25(28)32-22(20)24(27)30-8-2)31-16-15-19(6)14-10-13-18(5)12-9-11-17(3)4/h11,13,15,20-22H,7-10,12,14,16H2,1-6H3.
What are the key properties of diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate?
diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate has a molecular weight of 450.57 g/mol, XLogP of 4.46, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate is sourced from PubChem (CID 139655892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).