(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate

C23H43NO3 — CID 15774757

IUPAC(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C23H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)22(23(26)27)24(2,3)4/h12-13,22H,5-11,14-20H2,1-4H3/b13-12-
InChIKeyIMCJRIOYYZWNBM-SEYXRHQNSA-N
MW381.60 g/mol
LogP4.42
Rot. Bonds18

About (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate

(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate (PubChem CID 15774757) has the molecular formula C23H43NO3 and a molecular weight of 381.60 g/mol. Its IUPAC name is (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate.

Molecular Properties

Compound Name(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate
PubChem CID15774757
Molecular FormulaC23H43NO3
Molecular Weight381.60 g/mol
Exact Mass381.32
IUPAC Name(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C23H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)22(23(26)27)24(2,3)4/h12-13,22H,5-11,14-20H2,1-4H3/b13-12-
InChIKeyIMCJRIOYYZWNBM-SEYXRHQNSA-N
XLogP4.42
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.60
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate?
The IUPAC name of (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate (CID 15774757) is (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate.
What is the SMILES notation for (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate?
The canonical SMILES for (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate?
The InChIKey is IMCJRIOYYZWNBM-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(25)22(23(26)27)24(2,3)4/h12-13,22H,5-11,14-20H2,1-4H3/b13-12-.
What are the key properties of (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate?
(Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate has a molecular weight of 381.60 g/mol, XLogP of 4.42, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-oxo-2-(trimethylazaniumyl)icos-11-enoate is sourced from PubChem (CID 15774757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).