(1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C12H20O — CID 12547711

IUPAC(1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCOCCC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H20O/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10/h4,10-11H,5-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyLMGBUUJTWAQRHJ-GHMZBOCLSA-N
MW180.29 g/mol
LogP3.02
Rot. Bonds3

About (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 12547711) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID12547711
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCOCCC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C12H20O/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10/h4,10-11H,5-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyLMGBUUJTWAQRHJ-GHMZBOCLSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 12547711) is (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is COCCC1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is LMGBUUJTWAQRHJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H20O/c1-12(2)10-5-4-9(6-7-13-3)11(12)8-10/h4,10-11H,5-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 180.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(2-methoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 12547711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).