2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid

C13H24O8 — CID 87761105

IUPAC2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid
SMILESCCCOOOC(CO)(CCC)C(C(=O)O)=C(CO)CO
InChIInChI=1S/C13H24O8/c1-3-5-13(9-16,20-21-19-6-4-2)11(12(17)18)10(7-14)8-15/h14-16H,3-9H2,1-2H3,(H,17,18)
InChIKeyLXXFFGSSGHIBOP-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.17
Rot. Bonds12

About 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid

2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid (PubChem CID 87761105) has the molecular formula C13H24O8 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid
PubChem CID87761105
Molecular FormulaC13H24O8
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid
SMILESCCCOOOC(CO)(CCC)C(C(=O)O)=C(CO)CO
InChIInChI=1S/C13H24O8/c1-3-5-13(9-16,20-21-19-6-4-2)11(12(17)18)10(7-14)8-15/h14-16H,3-9H2,1-2H3,(H,17,18)
InChIKeyLXXFFGSSGHIBOP-UHFFFAOYSA-N
XLogP0.17
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid?
The IUPAC name of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid (CID 87761105) is 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid is CCCOOOC(CO)(CCC)C(C(=O)O)=C(CO)CO.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid?
The InChIKey is LXXFFGSSGHIBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O8/c1-3-5-13(9-16,20-21-19-6-4-2)11(12(17)18)10(7-14)8-15/h14-16H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid?
2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid has a molecular weight of 308.33 g/mol, XLogP of 0.17, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid is sourced from PubChem (CID 87761105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).