(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate

C21H39NO3 — CID 156963711

IUPAC(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
SMILESCCCCCCCCCC/C=C/C=C/C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3/b15-14+,17-16+
InChIKeyMDSXUXANDGCYGY-JLXBFWJWSA-N
MW353.55 g/mol
LogP3.21
Rot. Bonds15

About (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate

(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate (PubChem CID 156963711) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate.

Molecular Properties

Compound Name(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
PubChem CID156963711
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Name(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
SMILESCCCCCCCCCC/C=C/C=C/C(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3/b15-14+,17-16+
InChIKeyMDSXUXANDGCYGY-JLXBFWJWSA-N
XLogP3.21
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5E)-2-(carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium
CID 156963563
(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentacosa-5,7,9,11,13,15-hexaenoate
CID 143599483
(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
(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
CID 173464830
(3E,5Z)-tetradeca-3,5-dienoate
CID 25245804
potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 171779343
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
(Z,3R)-3-hydroxy-3-[hydroxy-(trimethylazaniumyl)methyl]henicos-12-enoate
CID 140592476
gold;non-3-en-2-one
CID 159452579

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate?
The IUPAC name of (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate (CID 156963711) is (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate.
What is the SMILES notation for (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate?
The canonical SMILES for (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate is CCCCCCCCCC/C=C/C=C/C(O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate?
The InChIKey is MDSXUXANDGCYGY-JLXBFWJWSA-N. The full InChI is InChI=1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3/b15-14+,17-16+.
What are the key properties of (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate?
(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate has a molecular weight of 353.55 g/mol, XLogP of 3.21, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate is sourced from PubChem (CID 156963711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).