3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid

C23H36O4 — CID 162878133

IUPAC3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC(=O)O
InChIInChI=1S/C23H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-23(26)17-22(24)25/h9,11,13,15H,6-8,10,12,14,16-17H2,1-5H3,(H,24,25)
InChIKeyIRJLVLJFWOLRKU-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.15
Rot. Bonds13

About 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid

3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid (PubChem CID 162878133) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid
PubChem CID162878133
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC(=O)O
InChIInChI=1S/C23H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-23(26)17-22(24)25/h9,11,13,15H,6-8,10,12,14,16-17H2,1-5H3,(H,24,25)
InChIKeyIRJLVLJFWOLRKU-UHFFFAOYSA-N
XLogP6.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid
CID 22404047
(2E,6E)-8-{[(2E,6E)-8-acetoxy-2,6-dimethylocta-2,6-dienoyl]oxy}-2,6-dimethylocta-2,6-dienoic acid
CID 53355888
Boletinin J
CID 11362497
3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
CID 46230598
16-(3-Carboxy-2-methylprop-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 72817143
16-(4-Methoxy-2-methyl-4-oxobut-2-enoyl)oxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 162874780
Koanoadmantic acid
CID 163184461
8-(8-Acetyloxy-2,6-dimethylocta-2,6-dienoyl)oxy-2,6-dimethylocta-2,6-dienoic acid
CID 76021161
3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate
CID 56850898
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-oxopropanoic acid
CID 11402206
(2E,6E,10E,14E)-16-ethoxy-2,6,10,14-tetramethyl-16-oxohexadeca-2,6,10,14-tetraenoic acid
CID 13393089
(2E,6E,10E,14E,18E)-20-ethoxy-2,6,10,14,18-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoic acid
CID 15069766

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid?
The IUPAC name of 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid (CID 162878133) is 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid.
What is the SMILES notation for 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid?
The canonical SMILES for 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid?
The InChIKey is IRJLVLJFWOLRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-23(26)17-22(24)25/h9,11,13,15H,6-8,10,12,14,16-17H2,1-5H3,(H,24,25).
What are the key properties of 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid?
3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid has a molecular weight of 376.54 g/mol, XLogP of 6.15, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)propanoic acid is sourced from PubChem (CID 162878133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).