(4-tert-butyl-1-hydroperoxycyclohexyl)methanol

C11H22O3 — CID 101482094

IUPAC(4-tert-butyl-1-hydroperoxycyclohexyl)methanol
SMILESCC(C)(C)C1CCC(CO)(OO)CC1
InChIInChI=1S/C11H22O3/c1-10(2,3)9-4-6-11(8-12,14-13)7-5-9/h9,12-13H,4-8H2,1-3H3
InChIKeyDBOMBGHRHKUGKM-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.44
Rot. Bonds2

About (4-tert-butyl-1-hydroperoxycyclohexyl)methanol

(4-tert-butyl-1-hydroperoxycyclohexyl)methanol (PubChem CID 101482094) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is (4-tert-butyl-1-hydroperoxycyclohexyl)methanol.

Molecular Properties

Compound Name(4-tert-butyl-1-hydroperoxycyclohexyl)methanol
PubChem CID101482094
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name(4-tert-butyl-1-hydroperoxycyclohexyl)methanol
SMILESCC(C)(C)C1CCC(CO)(OO)CC1
InChIInChI=1S/C11H22O3/c1-10(2,3)9-4-6-11(8-12,14-13)7-5-9/h9,12-13H,4-8H2,1-3H3
InChIKeyDBOMBGHRHKUGKM-UHFFFAOYSA-N
XLogP2.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1-hydroperoxycyclohexyl)methanol?
The IUPAC name of (4-tert-butyl-1-hydroperoxycyclohexyl)methanol (CID 101482094) is (4-tert-butyl-1-hydroperoxycyclohexyl)methanol.
What is the SMILES notation for (4-tert-butyl-1-hydroperoxycyclohexyl)methanol?
The canonical SMILES for (4-tert-butyl-1-hydroperoxycyclohexyl)methanol is CC(C)(C)C1CCC(CO)(OO)CC1.
What is the InChIKey of (4-tert-butyl-1-hydroperoxycyclohexyl)methanol?
The InChIKey is DBOMBGHRHKUGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-10(2,3)9-4-6-11(8-12,14-13)7-5-9/h9,12-13H,4-8H2,1-3H3.
What are the key properties of (4-tert-butyl-1-hydroperoxycyclohexyl)methanol?
(4-tert-butyl-1-hydroperoxycyclohexyl)methanol has a molecular weight of 202.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1-hydroperoxycyclohexyl)methanol is sourced from PubChem (CID 101482094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).