2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid

C15H28O3 — CID 88516566

IUPAC2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid
SMILESCC(CC1CCCCC1C(=O)OO)CC(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(10-15(2,3)4)9-12-7-5-6-8-13(12)14(16)18-17/h11-13,17H,5-10H2,1-4H3
InChIKeyBFPVTZYUSIHXJW-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.27
Rot. Bonds4

About 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid

2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid (PubChem CID 88516566) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid.

Molecular Properties

Compound Name2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid
PubChem CID88516566
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid
SMILESCC(CC1CCCCC1C(=O)OO)CC(C)(C)C
InChIInChI=1S/C15H28O3/c1-11(10-15(2,3)4)9-12-7-5-6-8-13(12)14(16)18-17/h11-13,17H,5-10H2,1-4H3
InChIKeyBFPVTZYUSIHXJW-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
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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Related Compounds

cis-bis(3,5,5-trimethylhexyl) (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 139841222
2-(3,5,5-trimethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473063
2-O-(2-methylpropyl) 1-O-(3,5,5-trimethylhexyl) cyclohexane-1,2-dicarboxylate
CID 69473655
2-(3,6,8,8-tetramethylnonan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69471517
tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate
CID 21479100
1-cycloheptyl-3,5,5-trimethylhexan-1-one
CID 115794795
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
CID 167430836
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] cyclohexanecarboxylate
CID 167430844
2-methyl-1-[2-(2-methylpropyl)cyclopentyl]propan-1-one
CID 59682192
trans-methyl (1S,2R)-2-(aminomethyl)cyclopentane-1-carboxylate
CID 84716638
cis-dipropan-2-yl (1S,2R)-cyclohexane-1,2-dicarboxylate
CID 14849276

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid?
The IUPAC name of 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid (CID 88516566) is 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid.
What is the SMILES notation for 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid?
The canonical SMILES for 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid is CC(CC1CCCCC1C(=O)OO)CC(C)(C)C.
What is the InChIKey of 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid?
The InChIKey is BFPVTZYUSIHXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-11(10-15(2,3)4)9-12-7-5-6-8-13(12)14(16)18-17/h11-13,17H,5-10H2,1-4H3.
What are the key properties of 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid?
2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid has a molecular weight of 256.39 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,4-trimethylpentyl)cyclohexane-1-carboperoxoic acid is sourced from PubChem (CID 88516566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).