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

C25H36O6 — CID 72817143

IUPAC16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCC(=CCCC(C)=CCOC(=O)C(C)=CC(=O)O)CCC=C(C)CCC=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)
InChIKeyRGDGFPUBWJTQHJ-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.77
Rot. Bonds14

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

16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (PubChem CID 72817143) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.

Molecular Properties

Compound Name16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
PubChem CID72817143
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILESCC(=CCCC(C)=CCOC(=O)C(C)=CC(=O)O)CCC=C(C)CCC=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)
InChIKeyRGDGFPUBWJTQHJ-UHFFFAOYSA-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 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid with MolForge

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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-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The IUPAC name of 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid (CID 72817143) is 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid.
What is the SMILES notation for 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The canonical SMILES for 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is CC(=CCCC(C)=CCOC(=O)C(C)=CC(=O)O)CCC=C(C)CCC=C(C)C(=O)O.
What is the InChIKey of 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
The InChIKey is RGDGFPUBWJTQHJ-UHFFFAOYSA-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).
What are the key properties of 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid?
16-(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 16-(3-carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid is sourced from PubChem (CID 72817143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).