3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate

C19H37NO5 — CID 71464535

IUPAC3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H37NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h16-17,21H,5-15H2,1-4H3
InChIKeyULWDPUHFMOBGFJ-UHFFFAOYSA-N
MW359.51 g/mol
LogP1.64
Rot. Bonds15

About 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate

3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 71464535) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID71464535
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Name3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H37NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h16-17,21H,5-15H2,1-4H3
InChIKeyULWDPUHFMOBGFJ-UHFFFAOYSA-N
XLogP1.64
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 71464535) is 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCCCCCC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is ULWDPUHFMOBGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO5/c1-5-6-7-8-9-10-11-12-16(21)13-19(24)25-17(14-18(22)23)15-20(2,3)4/h16-17,21H,5-15H2,1-4H3.
What are the key properties of 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate?
3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 359.51 g/mol, XLogP of 1.64, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxydodecanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 71464535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).