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

C12H22O8 — CID 87126037

IUPAC2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid
SMILESCCCOOOC(CC)(CO)C(C(=O)O)=C(CO)CO
InChIInChI=1S/C12H22O8/c1-3-5-18-20-19-12(4-2,8-15)10(11(16)17)9(6-13)7-14/h13-15H,3-8H2,1-2H3,(H,16,17)
InChIKeyRNSPMJVMMKIOJU-UHFFFAOYSA-N
MW294.30 g/mol
LogP-0.22
Rot. Bonds11

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

2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid (PubChem CID 87126037) has the molecular formula C12H22O8 and a molecular weight of 294.30 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid
PubChem CID87126037
Molecular FormulaC12H22O8
Molecular Weight294.30 g/mol
Exact Mass294.13
IUPAC Name2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid
SMILESCCCOOOC(CC)(CO)C(C(=O)O)=C(CO)CO
InChIInChI=1S/C12H22O8/c1-3-5-18-20-19-12(4-2,8-15)10(11(16)17)9(6-13)7-14/h13-15H,3-8H2,1-2H3,(H,16,17)
InChIKeyRNSPMJVMMKIOJU-UHFFFAOYSA-N
XLogP-0.22
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-0.22
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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Related Compounds

2-(1,3-Dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxyhexanoic acid
CID 87761105
2,3-Bis(1,2-dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
CID 87838757
2-(1,2-Dihydroxypropyl)-4,5-dihydroxyhex-2-enoic acid
CID 91354830
bis(2-methylprop-2-enoyl) (Z)-2-(1,2-dihydroxypropyl)but-2-enediperoxoate
CID 139775931
bis(2-methylprop-2-enoyl) (Z)-2-(1,2,3-trihydroxypropyl)but-2-enediperoxoate
CID 142330026
(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioate
CID 22903090
(Z)-2,3-bis(2,3-dihydroxy-2-methylpropyl)but-2-enedioic acid
CID 22903091
(3R,4S)-3,4-dihydroxy-2,4-dimethylcyclobutene-1-carboxylic acid
CID 131187392

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid?
The IUPAC name of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid (CID 87126037) is 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid is CCCOOOC(CC)(CO)C(C(=O)O)=C(CO)CO.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid?
The InChIKey is RNSPMJVMMKIOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O8/c1-3-5-18-20-19-12(4-2,8-15)10(11(16)17)9(6-13)7-14/h13-15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid?
2-(1,3-dihydroxypropan-2-ylidene)-3-(hydroxymethyl)-3-propoxyperoxypentanoic acid has a molecular weight of 294.30 g/mol, XLogP of -0.22, 11 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-propoxyperoxypentanoic acid is sourced from PubChem (CID 87126037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).