2-but-3-enylperoxyethyl 2,2-dimethylbutanoate

C12H22O4 — CID 58716051

IUPAC2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
SMILESC=CCCOOCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H22O4/c1-5-7-8-15-16-10-9-14-11(13)12(3,4)6-2/h5H,1,6-10H2,2-4H3
InChIKeyDNNVWEDIBYRPIJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.49
Rot. Bonds9

About 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate

2-but-3-enylperoxyethyl 2,2-dimethylbutanoate (PubChem CID 58716051) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
PubChem CID58716051
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-but-3-enylperoxyethyl 2,2-dimethylbutanoate
SMILESC=CCCOOCCOC(=O)C(C)(C)CC
InChIInChI=1S/C12H22O4/c1-5-7-8-15-16-10-9-14-11(13)12(3,4)6-2/h5H,1,6-10H2,2-4H3
InChIKeyDNNVWEDIBYRPIJ-UHFFFAOYSA-N
XLogP2.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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-ethenoxyethyl 2,2-dimethylbutanoate
CID 21026949
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 58112337
N-butan-2-ylacetamide;2-prop-2-enoxyethyl 2,2-dimethylbutanoate
CID 123591285
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729
but-3-enyl 2-hydroxy-2-methylpropanoate
CID 18413295
methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
CID 161196446
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate (CID 58716051) is 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate is C=CCCOOCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate?
The InChIKey is DNNVWEDIBYRPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-7-8-15-16-10-9-14-11(13)12(3,4)6-2/h5H,1,6-10H2,2-4H3.
What are the key properties of 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate?
2-but-3-enylperoxyethyl 2,2-dimethylbutanoate has a molecular weight of 230.30 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylperoxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58716051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).