trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate

C21H29Na3O8 — CID 139655869

IUPACtrisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H32O8.3Na/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-18(21(27)28)16(19(23)24)17(22)20(25)26;;;/h7,9,11,16-18,22H,5-6,8,10,12H2,1-4H3,(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3
InChIKeyAZEACYDDEGKAEF-UHFFFAOYSA-K
MW478.43 g/mol
LogP-9.97
Rot. Bonds14

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

trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate (PubChem CID 139655869) has the molecular formula C21H29Na3O8 and a molecular weight of 478.43 g/mol. Its IUPAC name is trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
PubChem CID139655869
Molecular FormulaC21H29Na3O8
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Nametrisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H32O8.3Na/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-18(21(27)28)16(19(23)24)17(22)20(25)26;;;/h7,9,11,16-18,22H,5-6,8,10,12H2,1-4H3,(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3
InChIKeyAZEACYDDEGKAEF-UHFFFAOYSA-K
XLogP-9.97
TPSA149.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 5-9.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
Microporenic acid F
CID 139589922
Microporenic acid G
CID 139589923
2-[2-(3,7-Dimethylocta-2,6-dienoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 53836499
1-(3,4-Dicarboxybut-2-enoyloxy)propane-1,2,3-tricarboxylic acid
CID 54043927
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

Frequently Asked Questions

What is the IUPAC name of trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate (CID 139655869) is trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate is CC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)[O-])C(C(=O)[O-])C(O)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The InChIKey is AZEACYDDEGKAEF-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H32O8.3Na/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-29-18(21(27)28)16(19(23)24)17(22)20(25)26;;;/h7,9,11,16-18,22H,5-6,8,10,12H2,1-4H3,(H,23,24)(H,25,26)(H,27,28);;;/q;3*+1/p-3.
What are the key properties of trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate has a molecular weight of 478.43 g/mol, XLogP of -9.97, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;1-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 139655869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).