2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol

C12H21NO2 — CID 59895511

IUPAC2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
SMILESCO/N=C1\[C@@H](CCO)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H21NO2/c1-12(2)9-6-8(4-5-14)11(13-15-3)10(12)7-9/h8-10,14H,4-7H2,1-3H3/b13-11+/t8-,9+,10+/m0/s1
InChIKeyBMFFMTGTQVZJBV-JNUAGQDGSA-N
MW211.30 g/mol
LogP2.05
Rot. Bonds3

About 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol

2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol (PubChem CID 59895511) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol.

Molecular Properties

Compound Name2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
PubChem CID59895511
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol
SMILESCO/N=C1\[C@@H](CCO)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H21NO2/c1-12(2)9-6-8(4-5-14)11(13-15-3)10(12)7-9/h8-10,14H,4-7H2,1-3H3/b13-11+/t8-,9+,10+/m0/s1
InChIKeyBMFFMTGTQVZJBV-JNUAGQDGSA-N
XLogP2.05
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol?
The IUPAC name of 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol (CID 59895511) is 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol.
What is the SMILES notation for 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol?
The canonical SMILES for 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol is CO/N=C1\[C@@H](CCO)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol?
The InChIKey is BMFFMTGTQVZJBV-JNUAGQDGSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2)9-6-8(4-5-14)11(13-15-3)10(12)7-9/h8-10,14H,4-7H2,1-3H3/b13-11+/t8-,9+,10+/m0/s1.
What are the key properties of 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol?
2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol has a molecular weight of 211.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2E,3R,5R)-2-methoxyimino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethanol is sourced from PubChem (CID 59895511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).