2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate

C15H26O6 — CID 54483562

IUPAC2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OC(C)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C15H26O6/c1-8-9-18-12(16)13(17)19-11(2)10-15(6,7)21-20-14(3,4)5/h8,11H,1,9-10H2,2-7H3
InChIKeyXQSNHBOCEMLOBI-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.56
Rot. Bonds7

About 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate

2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate (PubChem CID 54483562) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate.

Molecular Properties

Compound Name2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate
PubChem CID54483562
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate
SMILESC=CCOC(=O)C(=O)OC(C)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C15H26O6/c1-8-9-18-12(16)13(17)19-11(2)10-15(6,7)21-20-14(3,4)5/h8,11H,1,9-10H2,2-7H3
InChIKeyXQSNHBOCEMLOBI-UHFFFAOYSA-N
XLogP2.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylperoxy-4-methylpentan-2-yl) N,N-dimethylcarbamate
CID 23346607
2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid
CID 54257516
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
2-tert-butylperoxy-4-hydroperoxy-2-methylpentane
CID 173445434
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630010
prop-2-enyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630009
(2S)-4-tert-butylperoxy-4-methylpentan-2-ol
CID 124559678
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
propan-2-yl (E)-2-prop-2-enoxybut-2-enoate
CID 25228919
prop-2-enyl 2,4-dimethyl-2-propylpentanoate
CID 166811220
prop-2-enyl 2-methylpent-4-enoate
CID 59817388

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate?
The IUPAC name of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate (CID 54483562) is 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate.
What is the SMILES notation for 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate?
The canonical SMILES for 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate is C=CCOC(=O)C(=O)OC(C)CC(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate?
The InChIKey is XQSNHBOCEMLOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6/c1-8-9-18-12(16)13(17)19-11(2)10-15(6,7)21-20-14(3,4)5/h8,11H,1,9-10H2,2-7H3.
What are the key properties of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate?
2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate has a molecular weight of 302.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-prop-2-enyl oxalate is sourced from PubChem (CID 54483562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).