1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone

C12H22O2 — CID 15638557

IUPAC1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone
SMILESCC(=O)C1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-9(13)12(14)7-5-10(6-8-12)11(2,3)4/h10,14H,5-8H2,1-4H3
InChIKeyJQXZOQVVNKGQHT-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.54
Rot. Bonds1

About 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone

1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone (PubChem CID 15638557) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone
PubChem CID15638557
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone
SMILESCC(=O)C1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-9(13)12(14)7-5-10(6-8-12)11(2,3)4/h10,14H,5-8H2,1-4H3
InChIKeyJQXZOQVVNKGQHT-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone?
The IUPAC name of 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone (CID 15638557) is 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone.
What is the SMILES notation for 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone?
The canonical SMILES for 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone is CC(=O)C1(O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone?
The InChIKey is JQXZOQVVNKGQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(13)12(14)7-5-10(6-8-12)11(2,3)4/h10,14H,5-8H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone?
1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone has a molecular weight of 198.31 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-hydroxycyclohexyl)ethanone is sourced from PubChem (CID 15638557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).