3-methylbutyl 2-hydroxypropaneperoxoate

C8H16O4 — CID 91454060

IUPAC3-methylbutyl 2-hydroxypropaneperoxoate
SMILESCC(C)CCOOC(=O)C(C)O
InChIInChI=1S/C8H16O4/c1-6(2)4-5-11-12-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3
InChIKeyBDKHWFMATGFLRW-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.89
Rot. Bonds5

About 3-methylbutyl 2-hydroxypropaneperoxoate

3-methylbutyl 2-hydroxypropaneperoxoate (PubChem CID 91454060) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 3-methylbutyl 2-hydroxypropaneperoxoate.

Molecular Properties

Compound Name3-methylbutyl 2-hydroxypropaneperoxoate
PubChem CID91454060
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name3-methylbutyl 2-hydroxypropaneperoxoate
SMILESCC(C)CCOOC(=O)C(C)O
InChIInChI=1S/C8H16O4/c1-6(2)4-5-11-12-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3
InChIKeyBDKHWFMATGFLRW-UHFFFAOYSA-N
XLogP0.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.89
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

propyl 2-hydroxypropaneperoxoate
CID 91194019
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
3-methylbutyl butaneperoxoate
CID 54566629
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
3-methylbutyl acetate;oxophosphanium
CID 159706016
2-ethylhexyl 3-methylbutylperoxy carbonate
CID 118456830
chloro 3-methylbutyl carbonate
CID 22341746

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-hydroxypropaneperoxoate?
The IUPAC name of 3-methylbutyl 2-hydroxypropaneperoxoate (CID 91454060) is 3-methylbutyl 2-hydroxypropaneperoxoate.
What is the SMILES notation for 3-methylbutyl 2-hydroxypropaneperoxoate?
The canonical SMILES for 3-methylbutyl 2-hydroxypropaneperoxoate is CC(C)CCOOC(=O)C(C)O.
What is the InChIKey of 3-methylbutyl 2-hydroxypropaneperoxoate?
The InChIKey is BDKHWFMATGFLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(2)4-5-11-12-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 3-methylbutyl 2-hydroxypropaneperoxoate?
3-methylbutyl 2-hydroxypropaneperoxoate has a molecular weight of 176.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-hydroxypropaneperoxoate is sourced from PubChem (CID 91454060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).