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

C21H29Na3O7 — CID 139655704

IUPACtrisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H32O7.3Na/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23;;;/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27);;;/q;3*+1/p-3
InChIKeyBUDGQTXYLQXRPY-UHFFFAOYSA-K
MW462.43 g/mol
LogP-8.94
Rot. Bonds14

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

trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate (PubChem CID 139655704) has the molecular formula C21H29Na3O7 and a molecular weight of 462.43 g/mol. Its IUPAC name is trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
PubChem CID139655704
Molecular FormulaC21H29Na3O7
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Nametrisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)[O-])C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H32O7.3Na/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23;;;/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27);;;/q;3*+1/p-3
InChIKeyBUDGQTXYLQXRPY-UHFFFAOYSA-K
XLogP-8.94
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 5-8.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
Dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate
CID 162403013
Triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
CID 139655837
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
2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]propane-1,2,3-tricarboxylic acid
CID 160397238
dimethyl (2S,3R)-2,3,4,7-tetrahydrooxepine-2,3-dicarboxylate
CID 102183141
1-(3,7,11-Trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid
CID 139655705

Frequently Asked Questions

What is the IUPAC name of trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate (CID 139655704) is trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;1-(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(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
The InChIKey is BUDGQTXYLQXRPY-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H32O7.3Na/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23;;;/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27);;;/q;3*+1/p-3.
What are the key properties of trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate?
trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate has a molecular weight of 462.43 g/mol, XLogP of -8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate is sourced from PubChem (CID 139655704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).