1-methoxyethyl 2-methylidenebutaneperoxoate

C8H14O4 — CID 87983344

IUPAC1-methoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OC
InChIInChI=1S/C8H14O4/c1-5-6(2)8(9)12-11-7(3)10-4/h7H,2,5H2,1,3-4H3
InChIKeyNRIXETXNYYVMIV-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.42
Rot. Bonds5

About 1-methoxyethyl 2-methylidenebutaneperoxoate

1-methoxyethyl 2-methylidenebutaneperoxoate (PubChem CID 87983344) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-methoxyethyl 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name1-methoxyethyl 2-methylidenebutaneperoxoate
PubChem CID87983344
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1-methoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OC
InChIInChI=1S/C8H14O4/c1-5-6(2)8(9)12-11-7(3)10-4/h7H,2,5H2,1,3-4H3
InChIKeyNRIXETXNYYVMIV-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-methoxyethyl 2-methylidenebutaneperoxoate?
The IUPAC name of 1-methoxyethyl 2-methylidenebutaneperoxoate (CID 87983344) is 1-methoxyethyl 2-methylidenebutaneperoxoate.
What is the SMILES notation for 1-methoxyethyl 2-methylidenebutaneperoxoate?
The canonical SMILES for 1-methoxyethyl 2-methylidenebutaneperoxoate is C=C(CC)C(=O)OOC(C)OC.
What is the InChIKey of 1-methoxyethyl 2-methylidenebutaneperoxoate?
The InChIKey is NRIXETXNYYVMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-6(2)8(9)12-11-7(3)10-4/h7H,2,5H2,1,3-4H3.
What are the key properties of 1-methoxyethyl 2-methylidenebutaneperoxoate?
1-methoxyethyl 2-methylidenebutaneperoxoate has a molecular weight of 174.20 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2-methylidenebutaneperoxoate is sourced from PubChem (CID 87983344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).