(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate

C21H39NO4 — CID 145391111

IUPAC(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
SMILESCCCCCCCCCCC/C=C/C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h15-16,26H,5-14,17-18H2,1-4H3/b16-15+
InChIKeyJPZLYVBUZGYFKZ-FOCLMDBBSA-N
MW369.55 g/mol
LogP2.61
Rot. Bonds16

About (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate

(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate (PubChem CID 145391111) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate.

Molecular Properties

Compound Name(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
PubChem CID145391111
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
SMILESCCCCCCCCCCC/C=C/C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h15-16,26H,5-14,17-18H2,1-4H3/b16-15+
InChIKeyJPZLYVBUZGYFKZ-FOCLMDBBSA-N
XLogP2.61
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208
(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
CID 143599483
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
CID 156963711
(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
CID 173464830
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate
CID 138373978
3,5-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadecanoate;hydrate
CID 176892366
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
1,1,1-trifluoronon-3-en-2-one
CID 91436978
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
lead(2+);bis(undec-2-enoate)
CID 87254257
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate?
The IUPAC name of (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate (CID 145391111) is (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate.
What is the SMILES notation for (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate?
The canonical SMILES for (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate is CCCCCCCCCCC/C=C/C(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate?
The InChIKey is JPZLYVBUZGYFKZ-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21(26,17-20(24)25)18-22(2,3)4/h15-16,26H,5-14,17-18H2,1-4H3/b16-15+.
What are the key properties of (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate?
(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate has a molecular weight of 369.55 g/mol, XLogP of 2.61, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate is sourced from PubChem (CID 145391111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).