1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate

C14H24O6 — CID 174956406

IUPAC1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC)C(=O)OOC(C)OCC
InChIInChI=1S/C9H16O4.C5H8O2/c1-5-7(3)9(10)13-12-8(4)11-6-2;1-4(2)5(6)7-3/h8H,3,5-6H2,1-2,4H3;1H2,2-3H3
InChIKeyVNSBNEASMPQOIK-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.55
Rot. Bonds7

About 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate

1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate (PubChem CID 174956406) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate
PubChem CID174956406
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC)C(=O)OOC(C)OCC
InChIInChI=1S/C9H16O4.C5H8O2/c1-5-7(3)9(10)13-12-8(4)11-6-2;1-4(2)5(6)7-3/h8H,3,5-6H2,1-2,4H3;1H2,2-3H3
InChIKeyVNSBNEASMPQOIK-UHFFFAOYSA-N
XLogP2.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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;methyl 2-methylprop-2-enoate?
The IUPAC name of 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate (CID 174956406) is 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(CC)C(=O)OOC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate?
The InChIKey is VNSBNEASMPQOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4.C5H8O2/c1-5-7(3)9(10)13-12-8(4)11-6-2;1-4(2)5(6)7-3/h8H,3,5-6H2,1-2,4H3;1H2,2-3H3.
What are the key properties of 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate?
1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 2-methylidenebutaneperoxoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 174956406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).