3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C14H25NO5 — CID 156962611

IUPAC3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC/C=C/CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-6-7-11(16)8-14(19)20-12(9-13(17)18)10-15(2,3)4/h5-6,11-12,16H,7-10H2,1-4H3/b6-5+
InChIKeyODXVXZSLYPJSLI-AATRIKPKSA-N
MW287.36 g/mol
LogP-0.54
Rot. Bonds9

About 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 156962611) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID156962611
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC/C=C/CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C14H25NO5/c1-5-6-7-11(16)8-14(19)20-12(9-13(17)18)10-15(2,3)4/h5-6,11-12,16H,7-10H2,1-4H3/b6-5+
InChIKeyODXVXZSLYPJSLI-AATRIKPKSA-N
XLogP-0.54
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 156962611) is 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate is C/C=C/CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is ODXVXZSLYPJSLI-AATRIKPKSA-N. The full InChI is InChI=1S/C14H25NO5/c1-5-6-7-11(16)8-14(19)20-12(9-13(17)18)10-15(2,3)4/h5-6,11-12,16H,7-10H2,1-4H3/b6-5+.
What are the key properties of 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 287.36 g/mol, XLogP of -0.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-hydroxyhept-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 156962611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).