(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate

C21H41NO4 — CID 53477791

IUPAC(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1
InChIKeyPSHXNVGSVNEJBD-LJQANCHMSA-N
MW371.56 g/mol
LogP3.45
Rot. Bonds17

About (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate

(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate (PubChem CID 53477791) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate
PubChem CID53477791
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1
InChIKeyPSHXNVGSVNEJBD-LJQANCHMSA-N
XLogP3.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate (CID 53477791) is (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is PSHXNVGSVNEJBD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate?
(3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 371.56 g/mol, XLogP of 3.45, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 53477791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).