6-(butylamino)-4,4-dimethylhexaneperoxoic acid

C12H25NO3 — CID 144683513

IUPAC6-(butylamino)-4,4-dimethylhexaneperoxoic acid
SMILESCCCCNCCC(C)(C)CCC(=O)OO
InChIInChI=1S/C12H25NO3/c1-4-5-9-13-10-8-12(2,3)7-6-11(14)16-15/h13,15H,4-10H2,1-3H3
InChIKeyPKERMAQPXZAHOW-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.59
Rot. Bonds9

About 6-(butylamino)-4,4-dimethylhexaneperoxoic acid

6-(butylamino)-4,4-dimethylhexaneperoxoic acid (PubChem CID 144683513) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 6-(butylamino)-4,4-dimethylhexaneperoxoic acid.

Molecular Properties

Compound Name6-(butylamino)-4,4-dimethylhexaneperoxoic acid
PubChem CID144683513
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name6-(butylamino)-4,4-dimethylhexaneperoxoic acid
SMILESCCCCNCCC(C)(C)CCC(=O)OO
InChIInChI=1S/C12H25NO3/c1-4-5-9-13-10-8-12(2,3)7-6-11(14)16-15/h13,15H,4-10H2,1-3H3
InChIKeyPKERMAQPXZAHOW-UHFFFAOYSA-N
XLogP2.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.59
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'}

Analyze 6-(butylamino)-4,4-dimethylhexaneperoxoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(decylamino)-4,4-dimethylhexanoic acid
CID 65289065
4,4-dimethyl-6-(nonylamino)hexanoic acid
CID 65287173
N-butyl-4-ethoxy-3,3-dimethylbutan-1-amine
CID 143711406
pentyl 6-amino-4,4-dimethylhexanoate
CID 65285428
lithium;hydride;octadecaneperoxoic acid
CID 173037900
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
3,3-dimethyl-N-propyldodecan-1-amine
CID 81022998
magnesium;alumane;hydride;octadecaneperoxoic acid
CID 173057605
magnesium;alumane;docosaneperoxoic acid;hydride
CID 173369321
4,4-dimethyl-6-(pent-4-enylamino)hexanoic acid
CID 65289166
tetradecaneperoxoic acid;titanium
CID 87908201
potassium;N-butylbutan-1-amine;hydride
CID 174461538

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-4,4-dimethylhexaneperoxoic acid?
The IUPAC name of 6-(butylamino)-4,4-dimethylhexaneperoxoic acid (CID 144683513) is 6-(butylamino)-4,4-dimethylhexaneperoxoic acid.
What is the SMILES notation for 6-(butylamino)-4,4-dimethylhexaneperoxoic acid?
The canonical SMILES for 6-(butylamino)-4,4-dimethylhexaneperoxoic acid is CCCCNCCC(C)(C)CCC(=O)OO.
What is the InChIKey of 6-(butylamino)-4,4-dimethylhexaneperoxoic acid?
The InChIKey is PKERMAQPXZAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-5-9-13-10-8-12(2,3)7-6-11(14)16-15/h13,15H,4-10H2,1-3H3.
What are the key properties of 6-(butylamino)-4,4-dimethylhexaneperoxoic acid?
6-(butylamino)-4,4-dimethylhexaneperoxoic acid has a molecular weight of 231.34 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-4,4-dimethylhexaneperoxoic acid is sourced from PubChem (CID 144683513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).