16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid

C26H38O6 — CID 162874780

IUPAC16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCOC(=O)C=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C26H38O6/c1-19(10-7-11-20(2)14-9-15-22(4)25(28)29)12-8-13-21(3)16-17-32-26(30)23(5)18-24(27)31-6/h11-12,15-16,18H,7-10,13-14,17H2,1-6H3,(H,28,29)
InChIKeyRSIAIWLXCCYWMC-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.86
Rot. Bonds14

About 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid

16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (PubChem CID 162874780) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.

Molecular Properties

Compound Name16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
PubChem CID162874780
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCOC(=O)C=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O
InChIInChI=1S/C26H38O6/c1-19(10-7-11-20(2)14-9-15-22(4)25(28)29)12-8-13-21(3)16-17-32-26(30)23(5)18-24(27)31-6/h11-12,15-16,18H,7-10,13-14,17H2,1-6H3,(H,28,29)
InChIKeyRSIAIWLXCCYWMC-UHFFFAOYSA-N
XLogP5.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Geranyl tiglate
CID 5367785
Cavipetin B
CID 11237396
Cavipetin A
CID 14527061
Cavipetin D
CID 14527064
Foliamenthoic acid
CID 12681385
Geranyl Angelate
CID 38988903
2-Butenoic acid, 2-methyl-, 3,7-dimethyl-2,6-octadienyl ester, (E,Z)-
CID 20836217
Cavipetin C
CID 14527070
beta-Crocetin
CID 88311768
Boletinin I
CID 11154271
Boletinin F
CID 11429615
Boletinin E
CID 11475209

Frequently Asked Questions

What is the IUPAC name of 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The IUPAC name of 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (CID 162874780) is 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.
What is the SMILES notation for 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The canonical SMILES for 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is COC(=O)C=C(C)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O.
What is the InChIKey of 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The InChIKey is RSIAIWLXCCYWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6/c1-19(10-7-11-20(2)14-9-15-22(4)25(28)29)12-8-13-21(3)16-17-32-26(30)23(5)18-24(27)31-6/h11-12,15-16,18H,7-10,13-14,17H2,1-6H3,(H,28,29).
What are the key properties of 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid has a molecular weight of 446.58 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is sourced from PubChem (CID 162874780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).