2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate

C12H22O4 — CID 20815860

IUPAC2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)COOCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H22O4/c1-6-12(4,5)11(13)14-7-8-15-16-9-10(2)3/h2,6-9H2,1,3-5H3
InChIKeyKMPPZOMSVPGGDL-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.49
Rot. Bonds8

About 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate

2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate (PubChem CID 20815860) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
PubChem CID20815860
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)COOCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H22O4/c1-6-12(4,5)11(13)14-7-8-15-16-9-10(2)3/h2,6-9H2,1,3-5H3
InChIKeyKMPPZOMSVPGGDL-UHFFFAOYSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.49
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-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
CID 58715900
[2-(2-methylprop-2-enylperoxymethyl)-3-oxo-3-prop-1-en-2-yloxypropyl] 2,2-dimethylbutanoate
CID 59270009
2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
CID 58716051
2-(2-oxopropoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59017070
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504
[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]-3-phosphonopropyl]phosphonic acid;2-[2-(2-methylprop-2-enylperoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 90891439
2-(3-oxobutoxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59991240
2-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
ethyl 2-methyl-2-[3-(2-methylprop-2-enylperoxy)propylperoxymethyl]butanoate
CID 21053418
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate (CID 20815860) is 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate is C=C(C)COOCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is KMPPZOMSVPGGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-6-12(4,5)11(13)14-7-8-15-16-9-10(2)3/h2,6-9H2,1,3-5H3.
What are the key properties of 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate?
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 230.30 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 20815860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).