(2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate

C10H14O7 — CID 141244199

IUPAC(2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate
SMILESC=CC(=O)OOC(OC(=O)C=CC)C(O)CO
InChIInChI=1S/C10H14O7/c1-3-5-9(14)15-10(7(12)6-11)17-16-8(13)4-2/h3-5,7,10-12H,2,6H2,1H3
InChIKeyCQJXIHDEQXTIIO-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.55
Rot. Bonds7

About (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate

(2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate (PubChem CID 141244199) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate.

Molecular Properties

Compound Name(2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate
PubChem CID141244199
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate
SMILESC=CC(=O)OOC(OC(=O)C=CC)C(O)CO
InChIInChI=1S/C10H14O7/c1-3-5-9(14)15-10(7(12)6-11)17-16-8(13)4-2/h3-5,7,10-12H,2,6H2,1H3
InChIKeyCQJXIHDEQXTIIO-UHFFFAOYSA-N
XLogP-0.55
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
(2,3-dihydroxy-1-trimethylsilylpropyl) prop-2-enoate
CID 175874420
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
[(E)-but-2-enoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 155146667
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
ethane-1,1,2-triol;methyl prop-2-enoate
CID 161139379
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
[2-(dimethylamino)-3-hydroxy-1-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 140984900

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate?
The IUPAC name of (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate (CID 141244199) is (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate.
What is the SMILES notation for (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate?
The canonical SMILES for (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate is C=CC(=O)OOC(OC(=O)C=CC)C(O)CO.
What is the InChIKey of (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate?
The InChIKey is CQJXIHDEQXTIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c1-3-5-9(14)15-10(7(12)6-11)17-16-8(13)4-2/h3-5,7,10-12H,2,6H2,1H3.
What are the key properties of (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate?
(2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate has a molecular weight of 246.21 g/mol, XLogP of -0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-1-prop-2-enoylperoxypropyl) but-2-enoate is sourced from PubChem (CID 141244199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).