3-hydroxy-2-methylidenepentaneperoxoic acid

C6H10O4 — CID 175223388

IUPAC3-hydroxy-2-methylidenepentaneperoxoic acid
SMILESC=C(C(=O)OO)C(O)CC
InChIInChI=1S/C6H10O4/c1-3-5(7)4(2)6(8)10-9/h5,7,9H,2-3H2,1H3
InChIKeyPLCMPRDLUUEKAF-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.33
Rot. Bonds3

About 3-hydroxy-2-methylidenepentaneperoxoic acid

3-hydroxy-2-methylidenepentaneperoxoic acid (PubChem CID 175223388) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 3-hydroxy-2-methylidenepentaneperoxoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methylidenepentaneperoxoic acid
PubChem CID175223388
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name3-hydroxy-2-methylidenepentaneperoxoic acid
SMILESC=C(C(=O)OO)C(O)CC
InChIInChI=1S/C6H10O4/c1-3-5(7)4(2)6(8)10-9/h5,7,9H,2-3H2,1H3
InChIKeyPLCMPRDLUUEKAF-UHFFFAOYSA-N
XLogP0.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-methylpropyl 3-hydroxy-2-methylidenepentanoate
CID 10012664
methyl 3-hydroxy-2-methylidenepentanoate;2-methylprop-2-enoic acid
CID 174807958
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
2-methylprop-2-enoic acid;prop-2-enyl 3-hydroxy-2-methylidenepentaneperoxoate
CID 174525189
tripotassium;3-hydroxy-2-methylidenepentanoate;sulfate
CID 173394829
trisodium;3-hydroxy-2-methylidenepentanoate;sulfate
CID 173411009
2-methylprop-2-eneperoxoic acid;propane-1,2-diol
CID 87451287
methyl 3-hydroperoxy-2-methylidenepentanoate
CID 11019156
pent-1-ene-2,3-diol
CID 87754031
2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
CID 159105780
ethyl 2-hydroxybutanoate
CID 521365
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylidenepentaneperoxoic acid?
The IUPAC name of 3-hydroxy-2-methylidenepentaneperoxoic acid (CID 175223388) is 3-hydroxy-2-methylidenepentaneperoxoic acid.
What is the SMILES notation for 3-hydroxy-2-methylidenepentaneperoxoic acid?
The canonical SMILES for 3-hydroxy-2-methylidenepentaneperoxoic acid is C=C(C(=O)OO)C(O)CC.
What is the InChIKey of 3-hydroxy-2-methylidenepentaneperoxoic acid?
The InChIKey is PLCMPRDLUUEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-3-5(7)4(2)6(8)10-9/h5,7,9H,2-3H2,1H3.
What are the key properties of 3-hydroxy-2-methylidenepentaneperoxoic acid?
3-hydroxy-2-methylidenepentaneperoxoic acid has a molecular weight of 146.14 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylidenepentaneperoxoic acid is sourced from PubChem (CID 175223388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).