1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium

C10H21NO2 — CID 88947749

IUPAC1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium
SMILES[CH2-][NH2+]C(C)COC(=O)C(C)(C)CC
InChIInChI=1S/C10H21NO2/c1-6-10(3,4)9(12)13-7-8(2)11-5/h8H,5-7,11H2,1-4H3
InChIKeyFMCOBSRHKATNLT-UHFFFAOYSA-N
MW187.28 g/mol
LogP0.71
Rot. Bonds5

About 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium

1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium (PubChem CID 88947749) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium.

Molecular Properties

Compound Name1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium
PubChem CID88947749
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium
SMILES[CH2-][NH2+]C(C)COC(=O)C(C)(C)CC
InChIInChI=1S/C10H21NO2/c1-6-10(3,4)9(12)13-7-8(2)11-5/h8H,5-7,11H2,1-4H3
InChIKeyFMCOBSRHKATNLT-UHFFFAOYSA-N
XLogP0.71
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium?
The IUPAC name of 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium (CID 88947749) is 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium.
What is the SMILES notation for 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium?
The canonical SMILES for 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium is [CH2-][NH2+]C(C)COC(=O)C(C)(C)CC.
What is the InChIKey of 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium?
The InChIKey is FMCOBSRHKATNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-6-10(3,4)9(12)13-7-8(2)11-5/h8H,5-7,11H2,1-4H3.
What are the key properties of 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium?
1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium has a molecular weight of 187.28 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylbutanoyloxy)propan-2-yl-methanidylazanium is sourced from PubChem (CID 88947749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).