(1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol

C9H14O — CID 16686487

IUPAC(1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol
SMILES[2H]/C=C1\C[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C9H14O/c1-6-4-7-2-3-8(6)9(10)5-7/h7-10H,1-5H2/t7-,8+,9-/m1/s1/i1D/b6-1+
InChIKeyBXUWLPLZTUAUAN-ZAKUEFINSA-N
MW139.22 g/mol
LogP1.72
Rot. Bonds

About (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol

(1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol (PubChem CID 16686487) has the molecular formula C9H14O and a molecular weight of 139.22 g/mol. Its IUPAC name is (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol
PubChem CID16686487
Molecular FormulaC9H14O
Molecular Weight139.22 g/mol
Exact Mass139.11
IUPAC Name(1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol
SMILES[2H]/C=C1\C[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C9H14O/c1-6-4-7-2-3-8(6)9(10)5-7/h7-10H,1-5H2/t7-,8+,9-/m1/s1/i1D/b6-1+
InChIKeyBXUWLPLZTUAUAN-ZAKUEFINSA-N
XLogP1.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
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,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol?
The IUPAC name of (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol (CID 16686487) is (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol.
What is the SMILES notation for (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol?
The canonical SMILES for (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol is [2H]/C=C1\C[C@H]2CC[C@@H]1[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol?
The InChIKey is BXUWLPLZTUAUAN-ZAKUEFINSA-N. The full InChI is InChI=1S/C9H14O/c1-6-4-7-2-3-8(6)9(10)5-7/h7-10H,1-5H2/t7-,8+,9-/m1/s1/i1D/b6-1+.
What are the key properties of (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol?
(1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol has a molecular weight of 139.22 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-6-(deuteriomethylidene)bicyclo[2.2.2]octan-2-ol is sourced from PubChem (CID 16686487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).