(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid

C25H38O5 — CID 14527064

IUPAC(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CO
InChIInChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+
InChIKeyOYLSINCAGYDFBO-SDWHTVMGSA-N
MW418.57 g/mol
LogP5.68
Rot. Bonds14

About (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid

(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 14527064) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
PubChem CID14527064
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CO
InChIInChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+
InChIKeyOYLSINCAGYDFBO-SDWHTVMGSA-N
XLogP5.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.68
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 (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid (CID 14527064) is (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid is C/C(=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)/C(C)=C/C(=O)O)CO.
What is the InChIKey of (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is OYLSINCAGYDFBO-SDWHTVMGSA-N. The full InChI is InChI=1S/C25H38O5/c1-19(9-6-10-20(2)12-8-14-22(4)18-26)11-7-13-21(3)15-16-30-25(29)23(5)17-24(27)28/h10-11,14-15,17,26H,6-9,12-13,16,18H2,1-5H3,(H,27,28)/b19-11+,20-10+,21-15+,22-14+,23-17+.
What are the key properties of (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid?
(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 418.57 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 14527064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).