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

C15H29NO5 — CID 169441884

IUPAC(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H29NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h12-13,17H,5-11H2,1-4H3/t12?,13-/m1/s1
InChIKeyLUBMSOHGUAAXAM-ZGTCLIOFSA-N
MW303.40 g/mol
LogP0.08
Rot. Bonds11

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

(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate (PubChem CID 169441884) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
PubChem CID169441884
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Name(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILESCCCCCC(O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C15H29NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h12-13,17H,5-11H2,1-4H3/t12?,13-/m1/s1
InChIKeyLUBMSOHGUAAXAM-ZGTCLIOFSA-N
XLogP0.08
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.08
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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Related Compounds

3-(3-hydroxyoctadec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate
CID 78076337
3-[(E)-3-hydroxydodec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156961762
[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
3-(3-hydroxypentanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 118194969
3-(8-hydroxyundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961628
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
3-(6-methylundecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156960975
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893
3-(5-methyltetracosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961354
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate (CID 169441884) is (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate is CCCCCC(O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate?
The InChIKey is LUBMSOHGUAAXAM-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H29NO5/c1-5-6-7-8-12(17)9-15(20)21-13(10-14(18)19)11-16(2,3)4/h12-13,17H,5-11H2,1-4H3/t12?,13-/m1/s1.
What are the key properties of (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate?
(3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate has a molecular weight of 303.40 g/mol, XLogP of 0.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-hydroxyoctanoyloxy)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 169441884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).