2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol

C9H18O4 — CID 87302683

IUPAC2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol
SMILESCC1OC1CCC(CO)(CO)CO
InChIInChI=1S/C9H18O4/c1-7-8(13-7)2-3-9(4-10,5-11)6-12/h7-8,10-12H,2-6H2,1H3
InChIKeyLAPYAQLYTXJOTA-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.48
Rot. Bonds6

About 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol

2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol (PubChem CID 87302683) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol
PubChem CID87302683
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol
SMILESCC1OC1CCC(CO)(CO)CO
InChIInChI=1S/C9H18O4/c1-7-8(13-7)2-3-9(4-10,5-11)6-12/h7-8,10-12H,2-6H2,1H3
InChIKeyLAPYAQLYTXJOTA-UHFFFAOYSA-N
XLogP-0.48
TPSA73.22 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 ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyloxiran-2-yl)butan-1-ol
CID 78061646
(2S,3S)-2-methyl-3-propyloxirane
CID 22844896
2-(hydroxymethyl)-2-[2-(oxetan-2-yl)ethyl]propane-1,3-diol
CID 67072004
(2R,3S)-2-(2-chloroethyl)-3-methyloxirane
CID 55302977
[2-(3-methyloxiran-2-yl)ethylamino]oxymethanol
CID 163665344
2-(3-methoxybutyl)-3-methyloxirane
CID 88560295
5-[(2R,3S)-3-methyloxiran-2-yl]pentanenitrile
CID 125493996
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S)-2-hexyl-3-methyloxirane
CID 22212703
[(3S,4R,6S)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 157375693
[(2S,3S,4R,5S,6R)-3,4,5,6-tetramethyloxan-2-yl]methanol
CID 163662814

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol (CID 87302683) is 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol is CC1OC1CCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol?
The InChIKey is LAPYAQLYTXJOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-7-8(13-7)2-3-9(4-10,5-11)6-12/h7-8,10-12H,2-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol?
2-(hydroxymethyl)-2-[2-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol has a molecular weight of 190.24 g/mol, XLogP of -0.48, 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-(3-methyloxiran-2-yl)ethyl]propane-1,3-diol is sourced from PubChem (CID 87302683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).