2,2-dimethylbutane;3-methylcyclohexan-1-one

C13H26O — CID 144733405

IUPAC2,2-dimethylbutane;3-methylcyclohexan-1-one
SMILESCC1CCCC(=O)C1.CCC(C)(C)C
InChIInChI=1S/C7H12O.C6H14/c1-6-3-2-4-7(8)5-6;1-5-6(2,3)4/h6H,2-5H2,1H3;5H2,1-4H3
InChIKeyMLFGOYTVJDDWCO-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.21
Rot. Bonds

About 2,2-dimethylbutane;3-methylcyclohexan-1-one

2,2-dimethylbutane;3-methylcyclohexan-1-one (PubChem CID 144733405) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,2-dimethylbutane;3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,2-dimethylbutane;3-methylcyclohexan-1-one
PubChem CID144733405
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,2-dimethylbutane;3-methylcyclohexan-1-one
SMILESCC1CCCC(=O)C1.CCC(C)(C)C
InChIInChI=1S/C7H12O.C6H14/c1-6-3-2-4-7(8)5-6;1-5-6(2,3)4/h6H,2-5H2,1H3;5H2,1-4H3
InChIKeyMLFGOYTVJDDWCO-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;3-methylcyclohexan-1-one?
The IUPAC name of 2,2-dimethylbutane;3-methylcyclohexan-1-one (CID 144733405) is 2,2-dimethylbutane;3-methylcyclohexan-1-one.
What is the SMILES notation for 2,2-dimethylbutane;3-methylcyclohexan-1-one?
The canonical SMILES for 2,2-dimethylbutane;3-methylcyclohexan-1-one is CC1CCCC(=O)C1.CCC(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;3-methylcyclohexan-1-one?
The InChIKey is MLFGOYTVJDDWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C6H14/c1-6-3-2-4-7(8)5-6;1-5-6(2,3)4/h6H,2-5H2,1H3;5H2,1-4H3.
What are the key properties of 2,2-dimethylbutane;3-methylcyclohexan-1-one?
2,2-dimethylbutane;3-methylcyclohexan-1-one has a molecular weight of 198.35 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;3-methylcyclohexan-1-one is sourced from PubChem (CID 144733405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).