3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid

C14H26O5 — CID 152662622

IUPAC3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(OOOC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C14H26O5/c1-10-7-13(5,6)9-14(8-10,11(15)16)18-19-17-12(2,3)4/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyZJVWSFURSCWMGU-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.33
Rot. Bonds4

About 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid

3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid (PubChem CID 152662622) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid
PubChem CID152662622
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Name3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CC(OOOC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C14H26O5/c1-10-7-13(5,6)9-14(8-10,11(15)16)18-19-17-12(2,3)4/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyZJVWSFURSCWMGU-UHFFFAOYSA-N
XLogP3.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethoxy)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 83224896
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 165470114
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;cyclohexane
CID 159354799
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;4-hydroperoxy-4-(2-hydroperoxy-4-oxopentan-2-yl)peroxypentan-2-one
CID 121300201
1,1-bis(tert-butylperoxy)cyclododecane;1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane
CID 87098085
1-ethoxy-3-methylcyclobutane-1-carboxylic acid
CID 103565777
3-methyl-1-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
CID 82236601
2-[1,2-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexyl]acetic acid
CID 87924395
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
CID 174876592
1-(2-methoxyethylamino)-3,3,5-trimethylcyclohexane-1-carboxylic acid
CID 61340491
3,3,5-trimethyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 61343287

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid (CID 152662622) is 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid is CC1CC(C)(C)CC(OOOC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ZJVWSFURSCWMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-10-7-13(5,6)9-14(8-10,11(15)16)18-19-17-12(2,3)4/h10H,7-9H2,1-6H3,(H,15,16).
What are the key properties of 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid?
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxyperoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152662622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).