triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate

C27H44O7 — CID 139655837

IUPACtriethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)C(OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C27H44O7/c1-8-31-24(28)19-23(26(29)32-9-2)25(27(30)33-10-3)34-18-17-22(7)16-12-15-21(6)14-11-13-20(4)5/h13,15,17,23,25H,8-12,14,16,18-19H2,1-7H3
InChIKeyDSPNJJTXVCXNHV-UHFFFAOYSA-N
MW480.64 g/mol
LogP5.49
Rot. Bonds17

About triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate

triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate (PubChem CID 139655837) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
PubChem CID139655837
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Nametriethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)C(OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OCC
InChIInChI=1S/C27H44O7/c1-8-31-24(28)19-23(26(29)32-9-2)25(27(30)33-10-3)34-18-17-22(7)16-12-15-21(6)14-11-13-20(4)5/h13,15,17,23,25H,8-12,14,16,18-19H2,1-7H3
InChIKeyDSPNJJTXVCXNHV-UHFFFAOYSA-N
XLogP5.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 55.49
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 triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate 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
2-[2-(3,7-Dimethylocta-2,6-dienoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 53836499
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
Trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
CID 139655704
Trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
CID 139655869
Diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate
CID 139655892

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate (CID 139655837) is triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate is CCOC(=O)CC(C(=O)OCC)C(OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OCC.
What is the InChIKey of triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The InChIKey is DSPNJJTXVCXNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O7/c1-8-31-24(28)19-23(26(29)32-9-2)25(27(30)33-10-3)34-18-17-22(7)16-12-15-21(6)14-11-13-20(4)5/h13,15,17,23,25H,8-12,14,16,18-19H2,1-7H3.
What are the key properties of triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate has a molecular weight of 480.64 g/mol, XLogP of 5.49, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 139655837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).