1-ethoxyethyl 2-methylidenebutaneperoxoate

C9H16O4 — CID 87173611

IUPAC1-ethoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OCC
InChIInChI=1S/C9H16O4/c1-5-7(3)9(10)13-12-8(4)11-6-2/h8H,3,5-6H2,1-2,4H3
InChIKeyGUKQYLICBZQPNY-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.81
Rot. Bonds6

About 1-ethoxyethyl 2-methylidenebutaneperoxoate

1-ethoxyethyl 2-methylidenebutaneperoxoate (PubChem CID 87173611) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-ethoxyethyl 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name1-ethoxyethyl 2-methylidenebutaneperoxoate
PubChem CID87173611
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-ethoxyethyl 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOC(C)OCC
InChIInChI=1S/C9H16O4/c1-5-7(3)9(10)13-12-8(4)11-6-2/h8H,3,5-6H2,1-2,4H3
InChIKeyGUKQYLICBZQPNY-UHFFFAOYSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.81
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-ethoxyethyl 2-methylidenebutaneperoxoate?
The IUPAC name of 1-ethoxyethyl 2-methylidenebutaneperoxoate (CID 87173611) is 1-ethoxyethyl 2-methylidenebutaneperoxoate.
What is the SMILES notation for 1-ethoxyethyl 2-methylidenebutaneperoxoate?
The canonical SMILES for 1-ethoxyethyl 2-methylidenebutaneperoxoate is C=C(CC)C(=O)OOC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 2-methylidenebutaneperoxoate?
The InChIKey is GUKQYLICBZQPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-7(3)9(10)13-12-8(4)11-6-2/h8H,3,5-6H2,1-2,4H3.
What are the key properties of 1-ethoxyethyl 2-methylidenebutaneperoxoate?
1-ethoxyethyl 2-methylidenebutaneperoxoate has a molecular weight of 188.22 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-methylidenebutaneperoxoate is sourced from PubChem (CID 87173611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).