3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one

C15H28O — CID 153444618

IUPAC3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one
SMILESCC(C)CC1CCC(CC(=O)C(C)C)CC1
InChIInChI=1S/C15H28O/c1-11(2)9-13-5-7-14(8-6-13)10-15(16)12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyQWFLLTLIJJBFNA-UHFFFAOYSA-N
MW224.39 g/mol
LogP4.45
Rot. Bonds5

About 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one

3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one (PubChem CID 153444618) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one
PubChem CID153444618
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one
SMILESCC(C)CC1CCC(CC(=O)C(C)C)CC1
InChIInChI=1S/C15H28O/c1-11(2)9-13-5-7-14(8-6-13)10-15(16)12(3)4/h11-14H,5-10H2,1-4H3
InChIKeyQWFLLTLIJJBFNA-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one (CID 153444618) is 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one is CC(C)CC1CCC(CC(=O)C(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one?
The InChIKey is QWFLLTLIJJBFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O/c1-11(2)9-13-5-7-14(8-6-13)10-15(16)12(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one?
3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one has a molecular weight of 224.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one is sourced from PubChem (CID 153444618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).