propyl 2-hydroxypropaneperoxoate

C6H12O4 — CID 91194019

IUPACpropyl 2-hydroxypropaneperoxoate
SMILESCCCOOC(=O)C(C)O
InChIInChI=1S/C6H12O4/c1-3-4-9-10-6(8)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyDDOVOEGRQBZRBW-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.25
Rot. Bonds4

About propyl 2-hydroxypropaneperoxoate

propyl 2-hydroxypropaneperoxoate (PubChem CID 91194019) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is propyl 2-hydroxypropaneperoxoate.

Molecular Properties

Compound Namepropyl 2-hydroxypropaneperoxoate
PubChem CID91194019
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Namepropyl 2-hydroxypropaneperoxoate
SMILESCCCOOC(=O)C(C)O
InChIInChI=1S/C6H12O4/c1-3-4-9-10-6(8)5(2)7/h5,7H,3-4H2,1-2H3
InChIKeyDDOVOEGRQBZRBW-UHFFFAOYSA-N
XLogP0.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 2-hydroxypropaneperoxoate
CID 91454060
methyl propoxy carbonate
CID 150518798
propyl ethaneperoxoate
CID 160583975
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
acetic acid;2-hydroxyacetic acid;propyl 2-hydroxypropanoate
CID 175389554
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl 2-hydroxypropanoate
CID 56949346
2-(2-octoxyethoxy)ethyl 2-hydroxypropanoate
CID 122514665
octadecyl 2-hydroxypropanoate;zinc
CID 174699116
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
butan-2-one;ethyl 2-hydroxypropanoate
CID 19875658
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627

Frequently Asked Questions

What is the IUPAC name of propyl 2-hydroxypropaneperoxoate?
The IUPAC name of propyl 2-hydroxypropaneperoxoate (CID 91194019) is propyl 2-hydroxypropaneperoxoate.
What is the SMILES notation for propyl 2-hydroxypropaneperoxoate?
The canonical SMILES for propyl 2-hydroxypropaneperoxoate is CCCOOC(=O)C(C)O.
What is the InChIKey of propyl 2-hydroxypropaneperoxoate?
The InChIKey is DDOVOEGRQBZRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-3-4-9-10-6(8)5(2)7/h5,7H,3-4H2,1-2H3.
What are the key properties of propyl 2-hydroxypropaneperoxoate?
propyl 2-hydroxypropaneperoxoate has a molecular weight of 148.16 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxypropaneperoxoate is sourced from PubChem (CID 91194019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).