(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate

C13H27NO4 — CID 23346607

IUPAC(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate
SMILESCC(CC(C)(C)OOC(C)(C)C)OC(=O)N(C)C
InChIInChI=1S/C13H27NO4/c1-10(16-11(15)14(7)8)9-13(5,6)18-17-12(2,3)4/h10H,9H2,1-8H3
InChIKeySUCCBPGZGSYEIY-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.99
Rot. Bonds5

About (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate

(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate (PubChem CID 23346607) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate
PubChem CID23346607
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Name(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate
SMILESCC(CC(C)(C)OOC(C)(C)C)OC(=O)N(C)C
InChIInChI=1S/C13H27NO4/c1-10(16-11(15)14(7)8)9-13(5,6)18-17-12(2,3)4/h10H,9H2,1-8H3
InChIKeySUCCBPGZGSYEIY-UHFFFAOYSA-N
XLogP2.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
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

2-tert-butylperoxy-4-hydroperoxy-2-methylpentane
CID 173445434
2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate
CID 54483562
(2S)-4-tert-butylperoxy-4-methylpentan-2-ol
CID 124559678
[(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate
CID 175543117
[4-(dimethylcarbamoyloxy)-2,5-dimethylhexan-3-yl] N,N-dimethylcarbamate
CID 118272073
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157
2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid
CID 54257516
2,5-bis(tert-butylperoxy)-2,5,7-trimethyloctane
CID 175767272
tert-butyl N-[(2S)-2-amino-4-methylpentanoyl]-N-methylcarbamate
CID 154001260
(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 54132789
(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate
CID 10657947
2-(dimethylcarbamoyloxy)-2,4-dimethylpentanoic acid
CID 126560988

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate?
The IUPAC name of (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate (CID 23346607) is (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate?
The canonical SMILES for (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate is CC(CC(C)(C)OOC(C)(C)C)OC(=O)N(C)C.
What is the InChIKey of (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate?
The InChIKey is SUCCBPGZGSYEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-10(16-11(15)14(7)8)9-13(5,6)18-17-12(2,3)4/h10H,9H2,1-8H3.
What are the key properties of (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate?
(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate has a molecular weight of 261.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 23346607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).