7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one

C14H22O2 — CID 58170185

IUPAC7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)CC(=O)C12CCC(CC1=O)C2(C)C
InChIInChI=1S/C14H22O2/c1-9(2)7-11(15)14-6-5-10(8-12(14)16)13(14,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRNBVBOBLTYKKMM-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.00
Rot. Bonds3

About 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one

7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 58170185) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one
PubChem CID58170185
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)CC(=O)C12CCC(CC1=O)C2(C)C
InChIInChI=1S/C14H22O2/c1-9(2)7-11(15)14-6-5-10(8-12(14)16)13(14,3)4/h9-10H,5-8H2,1-4H3
InChIKeyRNBVBOBLTYKKMM-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one (CID 58170185) is 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one is CC(C)CC(=O)C12CCC(CC1=O)C2(C)C.
What is the InChIKey of 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is RNBVBOBLTYKKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)7-11(15)14-6-5-10(8-12(14)16)13(14,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one?
7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(3-methylbutanoyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58170185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).