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

C11H22O4 — CID 151258676

IUPAC2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(=COCC(CO)(CO)CO)CC
InChIInChI=1S/C11H22O4/c1-3-10(4-2)5-15-9-11(6-12,7-13)8-14/h5,12-14H,3-4,6-9H2,1-2H3
InChIKeyNTWXUQIRCKGBOZ-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.67
Rot. Bonds8

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

2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 151258676) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID151258676
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(=COCC(CO)(CO)CO)CC
InChIInChI=1S/C11H22O4/c1-3-10(4-2)5-15-9-11(6-12,7-13)8-14/h5,12-14H,3-4,6-9H2,1-2H3
InChIKeyNTWXUQIRCKGBOZ-UHFFFAOYSA-N
XLogP0.67
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoic acid
CID 87072003
2-(ethenoxymethyl)-2-(hydroxymethyl)propane-1,3-diol
CID 22253212
hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
CID 91401139
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
2,2-bis(prop-1-enoxymethyl)propane-1,3-diol
CID 87248423
3-(2-ethylbut-1-enoxymethylidene)pentane
CID 69017814
3-(butoxymethylidene)pentane
CID 22234811
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
2-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 11038293
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite;phosphorous acid
CID 88505588
[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate
CID 143890264

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol (CID 151258676) is 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol is CCC(=COCC(CO)(CO)CO)CC.
What is the InChIKey of 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is NTWXUQIRCKGBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-3-10(4-2)5-15-9-11(6-12,7-13)8-14/h5,12-14H,3-4,6-9H2,1-2H3.
What are the key properties of 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol?
2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 218.29 g/mol, XLogP of 0.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylbut-1-enoxymethyl)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 151258676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).