(1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid

C26H40O7 — CID 139589917

IUPAC(1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C26H40O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-33-24(26(31)32)22(25(29)30)17-23(27)28/h9,11,13,15,22,24H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28)(H,29,30)(H,31,32)/b19-11+,20-13+,21-15+/t22?,24-/m1/s1
InChIKeyARIRKWOGKXMXSQ-FODWBHGVSA-N
MW464.60 g/mol
LogP5.78
Rot. Bonds17

About (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid

(1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 139589917) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
PubChem CID139589917
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name(1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C26H40O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-33-24(26(31)32)22(25(29)30)17-23(27)28/h9,11,13,15,22,24H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28)(H,29,30)(H,31,32)/b19-11+,20-13+,21-15+/t22?,24-/m1/s1
InChIKeyARIRKWOGKXMXSQ-FODWBHGVSA-N
XLogP5.78
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
The IUPAC name of (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid (CID 139589917) is (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
The canonical SMILES for (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
The InChIKey is ARIRKWOGKXMXSQ-FODWBHGVSA-N. The full InChI is InChI=1S/C26H40O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-33-24(26(31)32)22(25(29)30)17-23(27)28/h9,11,13,15,22,24H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28)(H,29,30)(H,31,32)/b19-11+,20-13+,21-15+/t22?,24-/m1/s1.
What are the key properties of (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?
(1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 464.60 g/mol, XLogP of 5.78, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139589917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).