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

C17H31NO4 — CID 57348159

IUPAC3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyMITAQTMTDSXVQD-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.66
Rot. Bonds12

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

3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 57348159) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID57348159
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3
InChIKeyMITAQTMTDSXVQD-UHFFFAOYSA-N
XLogP1.66
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.66
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 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate (CID 57348159) is 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is MITAQTMTDSXVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h11-12,15H,5-10,13-14H2,1-4H3.
What are the key properties of 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate?
3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 313.44 g/mol, XLogP of 1.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dec-2-enoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 57348159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).