[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate

C15H28O4 — CID 58715900

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
SMILESC=C(C)COOCC(C)(C)COC(=O)C(C)(C)CC
InChIInChI=1S/C15H28O4/c1-8-15(6,7)13(16)17-10-14(4,5)11-19-18-9-12(2)3/h2,8-11H2,1,3-7H3
InChIKeyCINWZMXQTMNJRF-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.52
Rot. Bonds9

About [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate

[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate (PubChem CID 58715900) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
PubChem CID58715900
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
SMILESC=C(C)COOCC(C)(C)COC(=O)C(C)(C)CC
InChIInChI=1S/C15H28O4/c1-8-15(6,7)13(16)17-10-14(4,5)11-19-18-9-12(2)3/h2,8-11H2,1,3-7H3
InChIKeyCINWZMXQTMNJRF-UHFFFAOYSA-N
XLogP3.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate
CID 59270009
ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate
CID 21053418
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 59078170
[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate
CID 88827992
(2-methyl-2-trimethylsilylpropyl) 2,2-dimethylbutanoate
CID 59893089
2,2,3,3,3-pentafluoropropyl 2,2-dimethylbutanoate
CID 59693462
[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
CID 59988006
iodomethyl 2,2-dimethylbutanoate
CID 14459667
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 90891439

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate (CID 58715900) is [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate is C=C(C)COOCC(C)(C)COC(=O)C(C)(C)CC.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate?
The InChIKey is CINWZMXQTMNJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-8-15(6,7)13(16)17-10-14(4,5)11-19-18-9-12(2)3/h2,8-11H2,1,3-7H3.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate?
[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate has a molecular weight of 272.38 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58715900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).