(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid

C25H36O6 — CID 11362497

IUPAC(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESC/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C25H36O6/c1-18(9-6-10-19(2)13-8-14-21(4)24(28)29)11-7-12-20(3)15-16-31-25(30)22(5)17-23(26)27/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,20-15+,21-14+,22-17+
InChIKeyRGDGFPUBWJTQHJ-HGJUBKMSSA-N
MW432.56 g/mol
LogP5.77
Rot. Bonds14

About (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid

(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (PubChem CID 11362497) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.

Molecular Properties

Compound Name(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
PubChem CID11362497
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESC/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C25H36O6/c1-18(9-6-10-19(2)13-8-14-21(4)24(28)29)11-7-12-20(3)15-16-31-25(30)22(5)17-23(26)27/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,20-15+,21-14+,22-17+
InChIKeyRGDGFPUBWJTQHJ-HGJUBKMSSA-N
XLogP5.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The IUPAC name of (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (CID 11362497) is (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.
What is the SMILES notation for (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The canonical SMILES for (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is C/C(=C\CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The InChIKey is RGDGFPUBWJTQHJ-HGJUBKMSSA-N. The full InChI is InChI=1S/C25H36O6/c1-18(9-6-10-19(2)13-8-14-21(4)24(28)29)11-7-12-20(3)15-16-31-25(30)22(5)17-23(26)27/h10-11,14-15,17H,6-9,12-13,16H2,1-5H3,(H,26,27)(H,28,29)/b18-11+,19-10+,20-15+,21-14+,22-17+.
What are the key properties of (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
(2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid has a molecular weight of 432.56 g/mol, XLogP of 5.77, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14E)-16-[(E)-3-carboxy-2-methylprop-2-enoyl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is sourced from PubChem (CID 11362497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).