3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate

C10H14O4 — CID 12589198

IUPAC3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate
SMILESCC(C)=CC(=O)OOC(=O)C=C(C)C
InChIInChI=1S/C10H14O4/c1-7(2)5-9(11)13-14-10(12)6-8(3)4/h5-6H,1-4H3
InChIKeyNNJBPQHKCDGXNT-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.92
Rot. Bonds2

About 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate

3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate (PubChem CID 12589198) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate.

Molecular Properties

Compound Name3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate
PubChem CID12589198
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate
SMILESCC(C)=CC(=O)OOC(=O)C=C(C)C
InChIInChI=1S/C10H14O4/c1-7(2)5-9(11)13-14-10(12)6-8(3)4/h5-6H,1-4H3
InChIKeyNNJBPQHKCDGXNT-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate?
The IUPAC name of 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate (CID 12589198) is 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate.
What is the SMILES notation for 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate?
The canonical SMILES for 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate is CC(C)=CC(=O)OOC(=O)C=C(C)C.
What is the InChIKey of 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate?
The InChIKey is NNJBPQHKCDGXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(2)5-9(11)13-14-10(12)6-8(3)4/h5-6H,1-4H3.
What are the key properties of 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate?
3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate has a molecular weight of 198.22 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoyl 3-methylbut-2-eneperoxoate is sourced from PubChem (CID 12589198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).