4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one

C13H22O — CID 134964412

IUPAC4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
SMILESCC(=O)CCC1CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-9(14)4-5-10-6-7-11-8-12(10)13(11,2)3/h10-12H,4-8H2,1-3H3
InChIKeyUQGSMUQSFRVQDE-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.43
Rot. Bonds3

About 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one

4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one (PubChem CID 134964412) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one.

Molecular Properties

Compound Name4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
PubChem CID134964412
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
SMILESCC(=O)CCC1CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-9(14)4-5-10-6-7-11-8-12(10)13(11,2)3/h10-12H,4-8H2,1-3H3
InChIKeyUQGSMUQSFRVQDE-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one?
The IUPAC name of 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one (CID 134964412) is 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one.
What is the SMILES notation for 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one?
The canonical SMILES for 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one is CC(=O)CCC1CCC2CC1C2(C)C.
What is the InChIKey of 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one?
The InChIKey is UQGSMUQSFRVQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9(14)4-5-10-6-7-11-8-12(10)13(11,2)3/h10-12H,4-8H2,1-3H3.
What are the key properties of 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one?
4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one has a molecular weight of 194.32 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one is sourced from PubChem (CID 134964412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).