(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate

C15H29NO4 — CID 129316415

IUPAC(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC
InChIInChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1/i2D3
InChIKeyCXTATJFJDMJMIY-SZIUSNIFSA-N
MW290.42 g/mol
LogP1.10
Rot. Bonds12

About (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate

(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate (PubChem CID 129316415) has the molecular formula C15H29NO4 and a molecular weight of 290.42 g/mol. Its IUPAC name is (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate.

Molecular Properties

Compound Name(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
PubChem CID129316415
Molecular FormulaC15H29NO4
Molecular Weight290.42 g/mol
Exact Mass290.23
IUPAC Name(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate
SMILES[2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC
InChIInChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1/i2D3
InChIKeyCXTATJFJDMJMIY-SZIUSNIFSA-N
XLogP1.10
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 51.10
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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Related Compounds

3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938
(3R)-3-(7-carboxyheptanoyloxy)-4-[dimethyl(trideuteriomethyl)azaniumyl]butanoate
CID 169446566
(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002992
(3R)-3-(16,16,16-trideuteriohexadecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002993
3-[18-[1-carboxylato-3-(trimethylazaniumyl)propan-2-yl]oxy-18-oxooctadecanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 122538658
3-(12-methylhenicosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961232
3-(16-methyltricosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961320
3-(8-methylpentacosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961380
3-[(E)-hexacos-17-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962552
3-(15-methyldocosanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156961268
3-[(E)-octadec-6-enoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156962356

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate?
The IUPAC name of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate (CID 129316415) is (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate.
What is the SMILES notation for (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate?
The canonical SMILES for (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate is [2H]C([2H])([2H])[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCC.
What is the InChIKey of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate?
The InChIKey is CXTATJFJDMJMIY-SZIUSNIFSA-N. The full InChI is InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1/i2D3.
What are the key properties of (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate?
(3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate has a molecular weight of 290.42 g/mol, XLogP of 1.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[dimethyl(trideuteriomethyl)azaniumyl]-3-octanoyloxybutanoate is sourced from PubChem (CID 129316415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).