2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol

C9H18O4 — CID 87711259

IUPAC2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol
SMILESCC(C)=COCC(CO)(CO)CO
InChIInChI=1S/C9H18O4/c1-8(2)3-13-7-9(4-10,5-11)6-12/h3,10-12H,4-7H2,1-2H3
InChIKeyXIZTWRKCAUUFLR-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.11
Rot. Bonds6

About 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol (PubChem CID 87711259) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol
PubChem CID87711259
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol
SMILESCC(C)=COCC(CO)(CO)CO
InChIInChI=1S/C9H18O4/c1-8(2)3-13-7-9(4-10,5-11)6-12/h3,10-12H,4-7H2,1-2H3
InChIKeyXIZTWRKCAUUFLR-UHFFFAOYSA-N
XLogP-0.11
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(2-methylprop-2-enylperoxymethyl)propane-1,3-diol
CID 20603633
2-[[3-Hydroxy-2-(hydroxymethyl)prop-1-enoxy]methylidene]propane-1,3-diol
CID 69115772
Acetonide 2,2-bis(methylol)propanol
CID 86636728
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene
CID 87248422
2,2-Bis(prop-1-enoxymethyl)propane-1,3-diol
CID 87248423
3-Prop-1-enoxy-2,2-bis(prop-1-enoxymethyl)propan-1-ol
CID 87248523
Butane-1,4-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene
CID 87658337
2-Methyl-1-(2-methylprop-1-enoxy)prop-1-ene;2-methylpropane-1,3-diol
CID 87658923
Butane-1,3-diol;2-methyl-1-(2-methylprop-1-enoxy)prop-1-ene
CID 87658981
2,2-dimethylpropane-1,3-diol;(Z)-1-[(Z)-prop-1-enoxy]prop-1-ene
CID 87865637
2,2-bis[[(E)-prop-1-enoxy]methyl]propane-1,3-diol
CID 118000518
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl]-oxido-prop-1-enyloxidanium
CID 141178080

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol (CID 87711259) is 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol is CC(C)=COCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol?
The InChIKey is XIZTWRKCAUUFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-8(2)3-13-7-9(4-10,5-11)6-12/h3,10-12H,4-7H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol has a molecular weight of 190.24 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(2-methylprop-1-enoxymethyl)propane-1,3-diol is sourced from PubChem (CID 87711259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).