tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate

C51H80O7 — CID 59672007

IUPACtris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(O)(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C51H80O7/c1-39(2)19-13-22-42(7)25-16-28-45(10)31-34-56-48(52)37-51(55,50(54)58-36-33-47(12)30-18-27-44(9)24-15-21-41(5)6)38-49(53)57-35-32-46(11)29-17-26-43(8)23-14-20-40(3)4/h19-21,25-27,31-33,55H,13-18,22-24,28-30,34-38H2,1-12H3/b42-25+,43-26+,44-27+,45-31+,46-32+,47-33+
InChIKeyUTCPLNYPUTYWKA-RMZAWNBSSA-N
MW805.19 g/mol
LogP13.38
Rot. Bonds29

About tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate

tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 59672007) has the molecular formula C51H80O7 and a molecular weight of 805.19 g/mol. Its IUPAC name is tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID59672007
Molecular FormulaC51H80O7
Molecular Weight805.19 g/mol
Exact Mass804.59
IUPAC Nametris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(O)(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C51H80O7/c1-39(2)19-13-22-42(7)25-16-28-45(10)31-34-56-48(52)37-51(55,50(54)58-36-33-47(12)30-18-27-44(9)24-15-21-41(5)6)38-49(53)57-35-32-46(11)29-17-26-43(8)23-14-20-40(3)4/h19-21,25-27,31-33,55H,13-18,22-24,28-30,34-38H2,1-12H3/b42-25+,43-26+,44-27+,45-31+,46-32+,47-33+
InChIKeyUTCPLNYPUTYWKA-RMZAWNBSSA-N
XLogP13.38
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.19
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate (CID 59672007) is tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(O)(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is UTCPLNYPUTYWKA-RMZAWNBSSA-N. The full InChI is InChI=1S/C51H80O7/c1-39(2)19-13-22-42(7)25-16-28-45(10)31-34-56-48(52)37-51(55,50(54)58-36-33-47(12)30-18-27-44(9)24-15-21-41(5)6)38-49(53)57-35-32-46(11)29-17-26-43(8)23-14-20-40(3)4/h19-21,25-27,31-33,55H,13-18,22-24,28-30,34-38H2,1-12H3/b42-25+,43-26+,44-27+,45-31+,46-32+,47-33+.
What are the key properties of tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate?
tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 805.19 g/mol, XLogP of 13.38, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 59672007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).