2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid

C16H29NO5 — CID 21045113

IUPAC2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCOOCC1CCCCC1C(=O)O
InChIInChI=1S/C16H29NO5/c1-4-16(2,3)15(20)17-9-10-21-22-11-12-7-5-6-8-13(12)14(18)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYIPSXUWHGNYQGY-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.38
Rot. Bonds9

About 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid

2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid (PubChem CID 21045113) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid
PubChem CID21045113
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)NCCOOCC1CCCCC1C(=O)O
InChIInChI=1S/C16H29NO5/c1-4-16(2,3)15(20)17-9-10-21-22-11-12-7-5-6-8-13(12)14(18)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYIPSXUWHGNYQGY-UHFFFAOYSA-N
XLogP2.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid (CID 21045113) is 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid is CCC(C)(C)C(=O)NCCOOCC1CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid?
The InChIKey is YIPSXUWHGNYQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-4-16(2,3)15(20)17-9-10-21-22-11-12-7-5-6-8-13(12)14(18)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid?
2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid has a molecular weight of 315.41 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoylamino)ethylperoxymethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21045113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).