4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate

C35H67NO5 — CID 139920215

IUPAC4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H67NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-32(37)35(30-33(38)39,31-36(3,4)5)41-34(40)29-27-25-23-21-19-17-15-13-11-9-7-2/h6-31H2,1-5H3
InChIKeyVGQYRRNNWVZOMO-UHFFFAOYSA-N
MW581.92 g/mol
LogP8.09
Rot. Bonds30

About 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate

4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate (PubChem CID 139920215) has the molecular formula C35H67NO5 and a molecular weight of 581.92 g/mol. Its IUPAC name is 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate.

Molecular Properties

Compound Name4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
PubChem CID139920215
Molecular FormulaC35H67NO5
Molecular Weight581.92 g/mol
Exact Mass581.50
IUPAC Name4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C35H67NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-32(37)35(30-33(38)39,31-36(3,4)5)41-34(40)29-27-25-23-21-19-17-15-13-11-9-7-2/h6-31H2,1-5H3
InChIKeyVGQYRRNNWVZOMO-UHFFFAOYSA-N
XLogP8.09
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
sodium;tridecanoate;tri(tridecanoyloxy)methyl tridecanoate
CID 169102476
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium
CID 175079884
tert-butyl octacosanoate
CID 174872722
triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
CID 175187054
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
(3R)-3-(2,4-dioxo-1H-pyrimidine-6-carbonyl)oxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptanoate
CID 140884249
hexadecanoate;tetramethylazanium
CID 14251637
[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium
CID 145159415

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate?
The IUPAC name of 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate (CID 139920215) is 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate.
What is the SMILES notation for 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate?
The canonical SMILES for 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate is CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])(C[N+](C)(C)C)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate?
The InChIKey is VGQYRRNNWVZOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-32(37)35(30-33(38)39,31-36(3,4)5)41-34(40)29-27-25-23-21-19-17-15-13-11-9-7-2/h6-31H2,1-5H3.
What are the key properties of 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate?
4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate has a molecular weight of 581.92 g/mol, XLogP of 8.09, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate is sourced from PubChem (CID 139920215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).