2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate

C14H26O4 — CID 23405314

IUPAC2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate
SMILESC=C(CC(=O)OC(C)(C)CC)OOC(C)(C)CC
InChIInChI=1S/C14H26O4/c1-8-13(4,5)16-12(15)10-11(3)17-18-14(6,7)9-2/h3,8-10H2,1-2,4-7H3
InChIKeyZHWVVWRUQWCCRH-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.76
Rot. Bonds8

About 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate

2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate (PubChem CID 23405314) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate
PubChem CID23405314
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate
SMILESC=C(CC(=O)OC(C)(C)CC)OOC(C)(C)CC
InChIInChI=1S/C14H26O4/c1-8-13(4,5)16-12(15)10-11(3)17-18-14(6,7)9-2/h3,8-10H2,1-2,4-7H3
InChIKeyZHWVVWRUQWCCRH-UHFFFAOYSA-N
XLogP3.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-methylbutan-2-yl 4-(2-methylbutan-2-ylperoxy)-4-oxobutanoate
CID 139936835
2-methylbutan-2-yl 2-(methylamino)acetate
CID 134215865
2-methylbutan-2-yl 2-[2-(2-methylbutan-2-yloxy)-2-oxoethyl]peroxyacetate
CID 141485215
bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
CID 58846952
2-methylbutan-2-yl 2-(2-methylbutan-2-yloxy)acetate
CID 140993287
2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
CID 139785332
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
2-methylbutan-2-yl 3-acetamidopropanoate
CID 134215822
2-methylbutan-2-yl carbonochloridate
CID 15051328
[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 3-methylbut-3-enoate
CID 171736291
2-methylbutan-2-yl 2-cyanoprop-2-enoate
CID 88732946
2-methylbutan-2-yl N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]carbamate
CID 71672155

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate?
The IUPAC name of 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate (CID 23405314) is 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate.
What is the SMILES notation for 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate?
The canonical SMILES for 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate is C=C(CC(=O)OC(C)(C)CC)OOC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate?
The InChIKey is ZHWVVWRUQWCCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-8-13(4,5)16-12(15)10-11(3)17-18-14(6,7)9-2/h3,8-10H2,1-2,4-7H3.
What are the key properties of 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate?
2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate has a molecular weight of 258.36 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-(2-methylbutan-2-ylperoxy)but-3-enoate is sourced from PubChem (CID 23405314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).