3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate

C23H47NO6 — CID 176892366

IUPAC3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate
SMILESCCCCCCCCCCCCCCC(O)C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.O
InChIInChI=1S/C23H45NO5.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)22(28)23(29,18-21(26)27)19-24(2,3)4;/h20,25,29H,5-19H2,1-4H3;1H2
InChIKeyJEORMLRQIFWSDF-UHFFFAOYSA-N
MW433.63 g/mol
LogP1.76
Rot. Bonds19

About 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate

3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate (PubChem CID 176892366) has the molecular formula C23H47NO6 and a molecular weight of 433.63 g/mol. Its IUPAC name is 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate.

Molecular Properties

Compound Name3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate
PubChem CID176892366
Molecular FormulaC23H47NO6
Molecular Weight433.63 g/mol
Exact Mass433.34
IUPAC Name3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate
SMILESCCCCCCCCCCCCCCC(O)C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.O
InChIInChI=1S/C23H45NO5.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)22(28)23(29,18-21(26)27)19-24(2,3)4;/h20,25,29H,5-19H2,1-4H3;1H2
InChIKeyJEORMLRQIFWSDF-UHFFFAOYSA-N
XLogP1.76
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 51.76
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]pentadecanoate
CID 138373978
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]nonadecanoate;hydrate?
The IUPAC name of 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate (CID 176892366) is 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate.
What is the SMILES notation for 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate?
The canonical SMILES for 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate is CCCCCCCCCCCCCCC(O)C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.O.
What is the InChIKey of 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate?
The InChIKey is JEORMLRQIFWSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO5.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)22(28)23(29,18-21(26)27)19-24(2,3)4;/h20,25,29H,5-19H2,1-4H3;1H2.
What are the key properties of 3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate?
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate has a molecular weight of 433.63 g/mol, XLogP of 1.76, 19 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]nonadecanoate;hydrate is sourced from PubChem (CID 176892366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).