1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid

C26H40O8 — CID 162815713

IUPAC1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)O)C(CC(=O)O)C(=O)O)CO
InChIInChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyLJSMEPMKRGALRR-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.75
Rot. Bonds18

About 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid

1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid (PubChem CID 162815713) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid
PubChem CID162815713
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid
SMILESCC(=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)O)C(CC(=O)O)C(=O)O)CO
InChIInChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)
InChIKeyLJSMEPMKRGALRR-UHFFFAOYSA-N
XLogP4.75
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(carboxymethoxy)propane-1,2,3-tricarboxylic acid
CID 149436888
2-[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl]butanedioic acid
CID 23216777
4-[16-(3-carboxyprop-2-enoyloxy)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid
CID 72763582
2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetic acid
CID 12648855
(E)-4-[(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
CID 14527061
(2E,6Z)-2-[(3Z,7Z)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-6-methylocta-2,6-dienedioic acid
CID 163184467
[(5E,9E)-11-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl] acetate
CID 11043303
[12-(1-acetyloxy-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy)-2,6,10-trimethyldodeca-2,6,10-trienyl] acetate
CID 173348378
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate
CID 10832732
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695

Frequently Asked Questions

What is the IUPAC name of 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid (CID 162815713) is 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid is CC(=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(C(=O)O)C(CC(=O)O)C(=O)O)CO.
What is the InChIKey of 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid?
The InChIKey is LJSMEPMKRGALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid?
1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid has a molecular weight of 480.60 g/mol, XLogP of 4.75, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 162815713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).