3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate

C15H27NO5 — CID 122538717

IUPAC3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(O)=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H27NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H-,17,18,19,20)
InChIKeyAGZVWTPAAPLHBD-UHFFFAOYSA-N
MW301.38 g/mol
LogP0.77
Rot. Bonds10

About 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate

3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 122538717) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID122538717
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(O)=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H27NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H-,17,18,19,20)
InChIKeyAGZVWTPAAPLHBD-UHFFFAOYSA-N
XLogP0.77
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-[(E)-dec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 118855868
4-(trimethylazaniumyl)-3-[(E)-undec-2-enoyl]oxybutanoate
CID 156961646
3-[(E)-octadec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 131800913
3-[(Z)-11-carboxy-10-hydroxyundec-10-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961794
3-[(E)-tetradec-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 86290032
3-[(Z)-6-hydroxynon-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962734
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
(3R)-3-[(Z)-dec-4-enoyl]oxy-4-[tri((113C)methyl)azaniumyl]butanoate
CID 169437189

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate (CID 122538717) is 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCC(O)=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is AGZVWTPAAPLHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h9,13H,5-8,10-11H2,1-4H3,(H-,17,18,19,20).
What are the key properties of 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 301.38 g/mol, XLogP of 0.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyoct-2-enoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 122538717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).