2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium

C12H22NO2+ — CID 5094579

IUPAC2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium
SMILESCC1=CCC2COC(C[NH2+]CCO)C1C2
InChIInChI=1S/C12H21NO2/c1-9-2-3-10-6-11(9)12(15-8-10)7-13-4-5-14/h2,10-14H,3-8H2,1H3/p+1
InChIKeyKGBUTQBVVFCIPD-UHFFFAOYSA-O
MW212.31 g/mol
LogP-0.09
Rot. Bonds4

About 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium

2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium (PubChem CID 5094579) has the molecular formula C12H22NO2+ and a molecular weight of 212.31 g/mol. Its IUPAC name is 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium
PubChem CID5094579
Molecular FormulaC12H22NO2+
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium
SMILESCC1=CCC2COC(C[NH2+]CCO)C1C2
InChIInChI=1S/C12H21NO2/c1-9-2-3-10-6-11(9)12(15-8-10)7-13-4-5-14/h2,10-14H,3-8H2,1H3/p+1
InChIKeyKGBUTQBVVFCIPD-UHFFFAOYSA-O
XLogP-0.09
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium?
The IUPAC name of 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium (CID 5094579) is 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium is CC1=CCC2COC(C[NH2+]CCO)C1C2.
What is the InChIKey of 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium?
The InChIKey is KGBUTQBVVFCIPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21NO2/c1-9-2-3-10-6-11(9)12(15-8-10)7-13-4-5-14/h2,10-14H,3-8H2,1H3/p+1.
What are the key properties of 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium?
2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium has a molecular weight of 212.31 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)methyl]azanium is sourced from PubChem (CID 5094579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).