[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate

C10H14O6 — CID 87957494

IUPAC[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate
SMILESCC/C=C(\C)C(=O)OOC(=O)COC(C)=O
InChIInChI=1S/C10H14O6/c1-4-5-7(2)10(13)16-15-9(12)6-14-8(3)11/h5H,4,6H2,1-3H3/b7-5+
InChIKeyUIBYXGWICLYODS-FNORWQNLSA-N
MW230.22 g/mol
LogP0.91
Rot. Bonds4

About [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate

[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate (PubChem CID 87957494) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate
PubChem CID87957494
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate
SMILESCC/C=C(\C)C(=O)OOC(=O)COC(C)=O
InChIInChI=1S/C10H14O6/c1-4-5-7(2)10(13)16-15-9(12)6-14-8(3)11/h5H,4,6H2,1-3H3/b7-5+
InChIKeyUIBYXGWICLYODS-FNORWQNLSA-N
XLogP0.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-oxobutanoyl 2-methylpent-2-eneperoxoate
CID 135203619
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
ethyl (E)-2-methylpent-2-enoate
CID 6436311
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
chloromethyl 2-methylpent-2-enoate
CID 174869785
2-methylpent-2-enamide
CID 66895957
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
2-[2-(2-acetyloxyethylamino)ethylamino]ethyl (Z)-2-methylpent-2-enoate
CID 163864906
2-ethoxyethyl 2-methylpent-2-eneperoxoate
CID 173004745
(carbamoylamino) 2-methylpent-2-enoate
CID 173054896
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670
carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate?
The IUPAC name of [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate (CID 87957494) is [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate?
The canonical SMILES for [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate is CC/C=C(\C)C(=O)OOC(=O)COC(C)=O.
What is the InChIKey of [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate?
The InChIKey is UIBYXGWICLYODS-FNORWQNLSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-5-7(2)10(13)16-15-9(12)6-14-8(3)11/h5H,4,6H2,1-3H3/b7-5+.
What are the key properties of [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate?
[2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate has a molecular weight of 230.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-methylpent-2-enoyl]peroxy-2-oxoethyl] acetate is sourced from PubChem (CID 87957494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).