2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate

C12H18O4 — CID 88598612

IUPAC2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate
SMILESC=CC(C)(C)OOOC(=O)C1C=CCCC1
InChIInChI=1S/C12H18O4/c1-4-12(2,3)15-16-14-11(13)10-8-6-5-7-9-10/h4,6,8,10H,1,5,7,9H2,2-3H3
InChIKeyILOKFRAQBQEFCW-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.71
Rot. Bonds5

About 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate

2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate (PubChem CID 88598612) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate
PubChem CID88598612
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate
SMILESC=CC(C)(C)OOOC(=O)C1C=CCCC1
InChIInChI=1S/C12H18O4/c1-4-12(2,3)15-16-14-11(13)10-8-6-5-7-9-10/h4,6,8,10H,1,5,7,9H2,2-3H3
InChIKeyILOKFRAQBQEFCW-UHFFFAOYSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate?
The IUPAC name of 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate (CID 88598612) is 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate.
What is the SMILES notation for 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate?
The canonical SMILES for 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate is C=CC(C)(C)OOOC(=O)C1C=CCCC1.
What is the InChIKey of 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate?
The InChIKey is ILOKFRAQBQEFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-12(2,3)15-16-14-11(13)10-8-6-5-7-9-10/h4,6,8,10H,1,5,7,9H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate?
2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate has a molecular weight of 226.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yloxy cyclohex-2-ene-1-carboperoxoate is sourced from PubChem (CID 88598612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).