(3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

C15H27NO4 — CID 70679121

IUPAC(3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C/C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+/t13-/m0/s1
InChIKeyLOSHAHDSFZXVCT-LXKVQUBZSA-N
MW285.38 g/mol
LogP0.88
Rot. Bonds10

About (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate

(3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (PubChem CID 70679121) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
PubChem CID70679121
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Name(3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCC/C=C/C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+/t13-/m0/s1
InChIKeyLOSHAHDSFZXVCT-LXKVQUBZSA-N
XLogP0.88
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 50.88
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate (CID 70679121) is (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is CCCCC/C=C/C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is LOSHAHDSFZXVCT-LXKVQUBZSA-N. The full InChI is InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+/t13-/m0/s1.
What are the key properties of (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate?
(3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 285.38 g/mol, XLogP of 0.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 70679121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).