(2S)-1-tert-butylperoxy-2,5-dimethylhexane

C12H26O2 — CID 87995402

IUPAC(2S)-1-tert-butylperoxy-2,5-dimethylhexane
SMILESCC(C)CC[C@H](C)COOC(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(2)7-8-11(3)9-13-14-12(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyPNJLSKTVCRNRBO-NSHDSACASA-N
MW202.34 g/mol
LogP3.81
Rot. Bonds6

About (2S)-1-tert-butylperoxy-2,5-dimethylhexane

(2S)-1-tert-butylperoxy-2,5-dimethylhexane (PubChem CID 87995402) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is (2S)-1-tert-butylperoxy-2,5-dimethylhexane.

Molecular Properties

Compound Name(2S)-1-tert-butylperoxy-2,5-dimethylhexane
PubChem CID87995402
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name(2S)-1-tert-butylperoxy-2,5-dimethylhexane
SMILESCC(C)CC[C@H](C)COOC(C)(C)C
InChIInChI=1S/C12H26O2/c1-10(2)7-8-11(3)9-13-14-12(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyPNJLSKTVCRNRBO-NSHDSACASA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-tert-butylperoxy-2,5-dimethylhexane 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

1-tert-butylperoxy-4-methylpentane
CID 154132694
2-(2,5-dimethylhexylperoxy)-2-ethylhexanoic acid
CID 150805763
methane;1-methoxy-2,5-dimethylhexane;1-(2-methoxyethoxy)-2,5-dimethylhexane
CID 161045370
2,5,9,13-tetramethyltetradecane
CID 58292409
2,5-dimethylhexyl acetate
CID 90020662
(4R)-2,2,4,8-tetramethylnonane
CID 140612986
5-(tert-butylperoxymethyl)undecane
CID 150085123
3,3,5,8-tetramethylnonan-1-amine
CID 167234485
N-(tert-butylperoxymethyl)propan-2-amine
CID 20765328
2-(tert-butylperoxymethylperoxymethylperoxy)-2-methylpropane
CID 175369283
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
2,5-dimethylhexyl N-methylcarbamate
CID 175403789

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butylperoxy-2,5-dimethylhexane?
The IUPAC name of (2S)-1-tert-butylperoxy-2,5-dimethylhexane (CID 87995402) is (2S)-1-tert-butylperoxy-2,5-dimethylhexane.
What is the SMILES notation for (2S)-1-tert-butylperoxy-2,5-dimethylhexane?
The canonical SMILES for (2S)-1-tert-butylperoxy-2,5-dimethylhexane is CC(C)CC[C@H](C)COOC(C)(C)C.
What is the InChIKey of (2S)-1-tert-butylperoxy-2,5-dimethylhexane?
The InChIKey is PNJLSKTVCRNRBO-NSHDSACASA-N. The full InChI is InChI=1S/C12H26O2/c1-10(2)7-8-11(3)9-13-14-12(4,5)6/h10-11H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of (2S)-1-tert-butylperoxy-2,5-dimethylhexane?
(2S)-1-tert-butylperoxy-2,5-dimethylhexane has a molecular weight of 202.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butylperoxy-2,5-dimethylhexane is sourced from PubChem (CID 87995402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).