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

C24H36O5 — CID 11429615

IUPAC(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-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(=O)O)CO
InChIInChI=1S/C24H36O5/c1-19(8-5-9-20(2)11-7-13-22(4)18-25)10-6-12-21(3)16-17-29-24(28)15-14-23(26)27/h9-10,13-16,25H,5-8,11-12,17-18H2,1-4H3,(H,26,27)/b15-14+,19-10+,20-9+,21-16+,22-13+
InChIKeyUZHMDKVEUKIXIG-KCSPCAOWSA-N
MW404.55 g/mol
LogP5.29
Rot. Bonds14

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

(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid (PubChem CID 11429615) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-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]-4-oxobut-2-enoic acid
PubChem CID11429615
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-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(=O)O)CO
InChIInChI=1S/C24H36O5/c1-19(8-5-9-20(2)11-7-13-22(4)18-25)10-6-12-21(3)16-17-29-24(28)15-14-23(26)27/h9-10,13-16,25H,5-8,11-12,17-18H2,1-4H3,(H,26,27)/b15-14+,19-10+,20-9+,21-16+,22-13+
InChIKeyUZHMDKVEUKIXIG-KCSPCAOWSA-N
XLogP5.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.29
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'}

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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]-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]-4-oxobut-2-enoic acid (CID 11429615) is (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-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]-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]-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(=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]-4-oxobut-2-enoic acid?
The InChIKey is UZHMDKVEUKIXIG-KCSPCAOWSA-N. The full InChI is InChI=1S/C24H36O5/c1-19(8-5-9-20(2)11-7-13-22(4)18-25)10-6-12-21(3)16-17-29-24(28)15-14-23(26)27/h9-10,13-16,25H,5-8,11-12,17-18H2,1-4H3,(H,26,27)/b15-14+,19-10+,20-9+,21-16+,22-13+.
What are the key properties of (E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid?
(E)-4-[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-4-oxobut-2-enoic acid has a molecular weight of 404.55 g/mol, XLogP of 5.29, 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]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11429615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).