1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one

C11H16O — CID 71400479

IUPAC1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one
SMILESC=C1CC2(C)C(=O)CC1C2(C)C
InChIInChI=1S/C11H16O/c1-7-6-11(4)9(12)5-8(7)10(11,2)3/h8H,1,5-6H2,2-4H3
InChIKeyLPKWGQXZFZTOLT-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.57
Rot. Bonds

About 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one (PubChem CID 71400479) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one
PubChem CID71400479
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one
SMILESC=C1CC2(C)C(=O)CC1C2(C)C
InChIInChI=1S/C11H16O/c1-7-6-11(4)9(12)5-8(7)10(11,2)3/h8H,1,5-6H2,2-4H3
InChIKeyLPKWGQXZFZTOLT-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.57
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 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one (CID 71400479) is 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one is C=C1CC2(C)C(=O)CC1C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one?
The InChIKey is LPKWGQXZFZTOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7-6-11(4)9(12)5-8(7)10(11,2)3/h8H,1,5-6H2,2-4H3.
What are the key properties of 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one?
1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-5-methylidenebicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 71400479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).