2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate

C13H20O6 — CID 174525189

IUPAC2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate
SMILESC=C(C)C(=O)O.C=CCOOC(=O)C(=C)C(O)CC
InChIInChI=1S/C9H14O4.C4H6O2/c1-4-6-12-13-9(11)7(3)8(10)5-2;1-3(2)4(5)6/h4,8,10H,1,3,5-6H2,2H3;1H2,2H3,(H,5,6)
InChIKeyOPDPQVSMEQSPFK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.62
Rot. Bonds7

About 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate

2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate (PubChem CID 174525189) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate
PubChem CID174525189
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate
SMILESC=C(C)C(=O)O.C=CCOOC(=O)C(=C)C(O)CC
InChIInChI=1S/C9H14O4.C4H6O2/c1-4-6-12-13-9(11)7(3)8(10)5-2;1-3(2)4(5)6/h4,8,10H,1,3,5-6H2,2H3;1H2,2H3,(H,5,6)
InChIKeyOPDPQVSMEQSPFK-UHFFFAOYSA-N
XLogP1.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
4-methylhex-1-en-3-ol;tris(2-methylprop-2-enoic acid)
CID 174398632
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
3-hydroxy-2-methylidenepentaneperoxoic acid
CID 175223388
prop-2-enyl 2-methylbut-2-eneperoxoate
CID 174471999
2-methylpropyl 3-hydroxy-2-methylidenepentanoate
CID 10012664
ethenamine;2-methylprop-2-enoic acid
CID 18702482
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
CID 173413432
CID 173413432
2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
CID 159105780
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
CID 87208594

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate?
The IUPAC name of 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate (CID 174525189) is 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate.
What is the SMILES notation for 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate?
The canonical SMILES for 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate is C=C(C)C(=O)O.C=CCOOC(=O)C(=C)C(O)CC.
What is the InChIKey of 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate?
The InChIKey is OPDPQVSMEQSPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C4H6O2/c1-4-6-12-13-9(11)7(3)8(10)5-2;1-3(2)4(5)6/h4,8,10H,1,3,5-6H2,2H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate?
2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate has a molecular weight of 272.30 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate is sourced from PubChem (CID 174525189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).