5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one

C17H32O — CID 114201371

IUPAC5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one
SMILESCC(C)CC(C)CC(C)(C)C1CCC(C)CC1=O
InChIInChI=1S/C17H32O/c1-12(2)9-14(4)11-17(5,6)15-8-7-13(3)10-16(15)18/h12-15H,7-11H2,1-6H3
InChIKeyDKBFFKQWIANNBR-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.09
Rot. Bonds5

About 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one

5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one (PubChem CID 114201371) has the molecular formula C17H32O and a molecular weight of 252.44 g/mol. Its IUPAC name is 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one
PubChem CID114201371
Molecular FormulaC17H32O
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one
SMILESCC(C)CC(C)CC(C)(C)C1CCC(C)CC1=O
InChIInChI=1S/C17H32O/c1-12(2)9-14(4)11-17(5,6)15-8-7-13(3)10-16(15)18/h12-15H,7-11H2,1-6H3
InChIKeyDKBFFKQWIANNBR-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one?
The IUPAC name of 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one (CID 114201371) is 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one.
What is the SMILES notation for 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one?
The canonical SMILES for 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one is CC(C)CC(C)CC(C)(C)C1CCC(C)CC1=O.
What is the InChIKey of 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one?
The InChIKey is DKBFFKQWIANNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O/c1-12(2)9-14(4)11-17(5,6)15-8-7-13(3)10-16(15)18/h12-15H,7-11H2,1-6H3.
What are the key properties of 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one?
5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one has a molecular weight of 252.44 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,4,6-trimethylheptan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 114201371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).