3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C21H37NO6 — CID 71464551

IUPAC3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-
InChIKeyHXMYXBDOFWDFBU-CLFYSBASSA-N
MW399.53 g/mol
LogP2.29
Rot. Bonds17

About 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate

3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 71464551) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID71464551
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-
InChIKeyHXMYXBDOFWDFBU-CLFYSBASSA-N
XLogP2.29
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 71464551) is 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is HXMYXBDOFWDFBU-CLFYSBASSA-N. The full InChI is InChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-.
What are the key properties of 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 399.53 g/mol, XLogP of 2.29, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 71464551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).