3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate

C19H37NO5 — CID 138373978

IUPAC3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate
SMILESCCCCCCCCCCC(O)C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H37NO5/c1-5-6-7-8-9-10-11-12-13-16(21)18(24)19(25,14-17(22)23)15-20(2,3)4/h16,21,25H,5-15H2,1-4H3
InChIKeyUTKBDTNHVZGVHN-UHFFFAOYSA-N
MW359.51 g/mol
LogP1.02
Rot. Bonds15

About 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate

3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate (PubChem CID 138373978) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate.

Molecular Properties

Compound Name3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate
PubChem CID138373978
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Name3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate
SMILESCCCCCCCCCCC(O)C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H37NO5/c1-5-6-7-8-9-10-11-12-13-16(21)18(24)19(25,14-17(22)23)15-20(2,3)4/h16,21,25H,5-15H2,1-4H3
InChIKeyUTKBDTNHVZGVHN-UHFFFAOYSA-N
XLogP1.02
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.02
H-Bond Donors ≤ 52
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

3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate
CID 176892366
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
CID 145391111
(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
CID 143599483
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
strontium bis(2-hydroxytetradecanoate)
CID 19990057
azanium 2-hydroxydodecanoate
CID 139935066

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate?
The IUPAC name of 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate (CID 138373978) is 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate.
What is the SMILES notation for 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate?
The canonical SMILES for 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate is CCCCCCCCCCC(O)C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate?
The InChIKey is UTKBDTNHVZGVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO5/c1-5-6-7-8-9-10-11-12-13-16(21)18(24)19(25,14-17(22)23)15-20(2,3)4/h16,21,25H,5-15H2,1-4H3.
What are the key properties of 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate?
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate has a molecular weight of 359.51 g/mol, XLogP of 1.02, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate is sourced from PubChem (CID 138373978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).