methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium

C22H32O9Rf-2 — CID 59907940

IUPACmethanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium
SMILESC=CC(=O)CC(C)(C=C)C(=O)O[CH2-].C=CCOOCC(C)(COOCC=C)C(=O)O[CH2-].[Rf]
InChIInChI=1S/C12H19O6.C10H13O3.Rf/c1-5-7-15-17-9-12(3,11(13)14-4)10-18-16-8-6-2;1-5-8(11)7-10(3,6-2)9(12)13-4;/h5-6H,1-2,4,7-10H2,3H3;5-6H,1-2,4,7H2,3H3;/q2*-1;
InChIKeyVXUZZQWVTGHWRY-UHFFFAOYSA-N
MW707.49 g/mol
LogP3.25
Rot. Bonds16

About methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium

methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium (PubChem CID 59907940) has the molecular formula C22H32O9Rf-2 and a molecular weight of 707.49 g/mol. Its IUPAC name is methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium.

Molecular Properties

Compound Namemethanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium
PubChem CID59907940
Molecular FormulaC22H32O9Rf-2
Molecular Weight707.49 g/mol
Exact Mass707.33
IUPAC Namemethanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium
SMILESC=CC(=O)CC(C)(C=C)C(=O)O[CH2-].C=CCOOCC(C)(COOCC=C)C(=O)O[CH2-].[Rf]
InChIInChI=1S/C12H19O6.C10H13O3.Rf/c1-5-7-15-17-9-12(3,11(13)14-4)10-18-16-8-6-2;1-5-8(11)7-10(3,6-2)9(12)13-4;/h5-6H,1-2,4,7-10H2,3H3;5-6H,1-2,4,7H2,3H3;/q2*-1;
InChIKeyVXUZZQWVTGHWRY-UHFFFAOYSA-N
XLogP3.25
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium?
The IUPAC name of methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium (CID 59907940) is methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium.
What is the SMILES notation for methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium?
The canonical SMILES for methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium is C=CC(=O)CC(C)(C=C)C(=O)O[CH2-].C=CCOOCC(C)(COOCC=C)C(=O)O[CH2-].[Rf].
What is the InChIKey of methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium?
The InChIKey is VXUZZQWVTGHWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O6.C10H13O3.Rf/c1-5-7-15-17-9-12(3,11(13)14-4)10-18-16-8-6-2;1-5-8(11)7-10(3,6-2)9(12)13-4;/h5-6H,1-2,4,7-10H2,3H3;5-6H,1-2,4,7H2,3H3;/q2*-1;.
What are the key properties of methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium?
methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium has a molecular weight of 707.49 g/mol, XLogP of 3.25, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl 2-ethenyl-2-methyl-4-oxohex-5-enoate;methanidyl 2-methyl-3-prop-2-enylperoxy-2-(prop-2-enylperoxymethyl)propanoate;rutherfordium is sourced from PubChem (CID 59907940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).