2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol

C8H14O5 — CID 69115772

IUPAC2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
SMILESOCC(=COC=C(CO)CO)CO
InChIInChI=1S/C8H14O5/c9-1-7(2-10)5-13-6-8(3-11)4-12/h5-6,9-12H,1-4H2
InChIKeyLTHFCQIDQNXCGB-UHFFFAOYSA-N
MW190.19 g/mol
LogP-1.26
Rot. Bonds6

About 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol

2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol (PubChem CID 69115772) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
PubChem CID69115772
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
SMILESOCC(=COC=C(CO)CO)CO
InChIInChI=1S/C8H14O5/c9-1-7(2-10)5-13-6-8(3-11)4-12/h5-6,9-12H,1-4H2
InChIKeyLTHFCQIDQNXCGB-UHFFFAOYSA-N
XLogP-1.26
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Dimethylol hydroxyethylene
CID 23202176
(Z)-3-methoxy-2-methylprop-2-en-1-ol
CID 20762360
2H-oxet-3-ylmethanol
CID 23181607
3-Methoxy-2-methylprop-2-en-1-ol
CID 54292763
2-Methyl-3-(2-methylprop-1-enoxy)prop-2-en-1-ol
CID 57213285
Cyclohexane;2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
CID 69115771
2-(Hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol
CID 87711259
(E)-3-methoxy-2-methylprop-2-en-1-ol
CID 88196022
3-(3-Hydroxy-2-methylprop-1-enoxy)-2-methylprop-2-en-1-ol
CID 140107210
CID 157652018
CID 157652018
2-Methyl-3-propoxyprop-2-ene-1,1,1-triol
CID 174518920

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
The IUPAC name of 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol (CID 69115772) is 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol.
What is the SMILES notation for 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
The canonical SMILES for 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol is OCC(=COC=C(CO)CO)CO.
What is the InChIKey of 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
The InChIKey is LTHFCQIDQNXCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c9-1-7(2-10)5-13-6-8(3-11)4-12/h5-6,9-12H,1-4H2.
What are the key properties of 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol?
2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol has a molecular weight of 190.19 g/mol, XLogP of -1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol is sourced from PubChem (CID 69115772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).