(1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one

C15H22O — CID 134828031

IUPAC(1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one
SMILESC=C1C(=O)C[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C
InChIInChI=1S/C15H22O/c1-10(2)6-5-7-15(4)12-8-13(15)11(3)14(16)9-12/h6,12-13H,3,5,7-9H2,1-2,4H3/t12-,13+,15-/m1/s1
InChIKeyYPKRIIJXSCBDRK-VNHYZAJKSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds3

About (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one

(1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one (PubChem CID 134828031) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name(1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one
PubChem CID134828031
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one
SMILESC=C1C(=O)C[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C
InChIInChI=1S/C15H22O/c1-10(2)6-5-7-15(4)12-8-13(15)11(3)14(16)9-12/h6,12-13H,3,5,7-9H2,1-2,4H3/t12-,13+,15-/m1/s1
InChIKeyYPKRIIJXSCBDRK-VNHYZAJKSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one?
The IUPAC name of (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one (CID 134828031) is (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one?
The canonical SMILES for (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one is C=C1C(=O)C[C@H]2C[C@@H]1[C@]2(C)CCC=C(C)C.
What is the InChIKey of (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one?
The InChIKey is YPKRIIJXSCBDRK-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H22O/c1-10(2)6-5-7-15(4)12-8-13(15)11(3)14(16)9-12/h6,12-13H,3,5,7-9H2,1-2,4H3/t12-,13+,15-/m1/s1.
What are the key properties of (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one?
(1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one has a molecular weight of 218.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 134828031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).