(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one

C10H14O — CID 131111028

IUPAC(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one
SMILESCC1=C[C@@H](C)[C@H]2CC(=O)[C@@H]1C2
InChIInChI=1S/C10H14O/c1-6-3-7(2)9-4-8(6)5-10(9)11/h3,6,8-9H,4-5H2,1-2H3/t6-,8-,9-/m1/s1
InChIKeyYCXUXIGUFJSALQ-FTLITQJKSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one

(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one (PubChem CID 131111028) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one.

Molecular Properties

Compound Name(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one
PubChem CID131111028
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one
SMILESCC1=C[C@@H](C)[C@H]2CC(=O)[C@@H]1C2
InChIInChI=1S/C10H14O/c1-6-3-7(2)9-4-8(6)5-10(9)11/h3,6,8-9H,4-5H2,1-2H3/t6-,8-,9-/m1/s1
InChIKeyYCXUXIGUFJSALQ-FTLITQJKSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.18
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 (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one?
The IUPAC name of (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one (CID 131111028) is (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one.
What is the SMILES notation for (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one?
The canonical SMILES for (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one is CC1=C[C@@H](C)[C@H]2CC(=O)[C@@H]1C2.
What is the InChIKey of (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one?
The InChIKey is YCXUXIGUFJSALQ-FTLITQJKSA-N. The full InChI is InChI=1S/C10H14O/c1-6-3-7(2)9-4-8(6)5-10(9)11/h3,6,8-9H,4-5H2,1-2H3/t6-,8-,9-/m1/s1.
What are the key properties of (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one?
(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one has a molecular weight of 150.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one is sourced from PubChem (CID 131111028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).