2,4,6-tritert-butylcyclohexan-1-one

C18H34O — CID 12772252

IUPAC2,4,6-tritert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CC(C(C)(C)C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C18H34O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h12-14H,10-11H2,1-9H3
InChIKeyFYGWZWCWMLOPNZ-UHFFFAOYSA-N
MW266.47 g/mol
LogP5.34
Rot. Bonds

About 2,4,6-tritert-butylcyclohexan-1-one

2,4,6-tritert-butylcyclohexan-1-one (PubChem CID 12772252) has the molecular formula C18H34O and a molecular weight of 266.47 g/mol. Its IUPAC name is 2,4,6-tritert-butylcyclohexan-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butylcyclohexan-1-one
PubChem CID12772252
Molecular FormulaC18H34O
Molecular Weight266.47 g/mol
Exact Mass266.26
IUPAC Name2,4,6-tritert-butylcyclohexan-1-one
SMILESCC(C)(C)C1CC(C(C)(C)C)C(=O)C(C(C)(C)C)C1
InChIInChI=1S/C18H34O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h12-14H,10-11H2,1-9H3
InChIKeyFYGWZWCWMLOPNZ-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butylcyclohexan-1-one?
The IUPAC name of 2,4,6-tritert-butylcyclohexan-1-one (CID 12772252) is 2,4,6-tritert-butylcyclohexan-1-one.
What is the SMILES notation for 2,4,6-tritert-butylcyclohexan-1-one?
The canonical SMILES for 2,4,6-tritert-butylcyclohexan-1-one is CC(C)(C)C1CC(C(C)(C)C)C(=O)C(C(C)(C)C)C1.
What is the InChIKey of 2,4,6-tritert-butylcyclohexan-1-one?
The InChIKey is FYGWZWCWMLOPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h12-14H,10-11H2,1-9H3.
What are the key properties of 2,4,6-tritert-butylcyclohexan-1-one?
2,4,6-tritert-butylcyclohexan-1-one has a molecular weight of 266.47 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butylcyclohexan-1-one is sourced from PubChem (CID 12772252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).