4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

C28H55NO6 — CID 171120566

IUPAC4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C28H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h25-26,30H,5-24H2,1-4H3/t25-,26?/m0/s1
InChIKeyKXGHEXMEIBRLPG-PMCHYTPCSA-N
MW501.75 g/mol
LogP4.38
Rot. Bonds25

About 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 171120566) has the molecular formula C28H55NO6 and a molecular weight of 501.75 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
PubChem CID171120566
Molecular FormulaC28H55NO6
Molecular Weight501.75 g/mol
Exact Mass501.40
IUPAC Name4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C28H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h25-26,30H,5-24H2,1-4H3/t25-,26?/m0/s1
InChIKeyKXGHEXMEIBRLPG-PMCHYTPCSA-N
XLogP4.38
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.75
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 171120566) is 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COCCC(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
The InChIKey is KXGHEXMEIBRLPG-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h25-26,30H,5-24H2,1-4H3/t25-,26?/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate?
4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 501.75 g/mol, XLogP of 4.38, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 171120566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).