2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol

C31H64O12 — CID 135274617

IUPAC2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CC)(CO)COCC(COCC(CC)(CO)CO)OC(COCC(CC)(CO)CO)COCC(CC)(CO)CO
InChIInChI=1S/C31H64O12/c1-6-28(7-2,15-32)22-39-11-26(12-40-23-29(8-3,16-33)17-34)43-27(13-41-24-30(9-4,18-35)19-36)14-42-25-31(10-5,20-37)21-38/h26-27,32-38H,6-25H2,1-5H3
InChIKeyVUZDLYSSLDQVSQ-UHFFFAOYSA-N
MW628.84 g/mol
LogP0.75
Rot. Bonds30

About 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol

2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol (PubChem CID 135274617) has the molecular formula C31H64O12 and a molecular weight of 628.84 g/mol. Its IUPAC name is 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol
PubChem CID135274617
Molecular FormulaC31H64O12
Molecular Weight628.84 g/mol
Exact Mass628.44
IUPAC Name2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CC)(CO)COCC(COCC(CC)(CO)CO)OC(COCC(CC)(CO)CO)COCC(CC)(CO)CO
InChIInChI=1S/C31H64O12/c1-6-28(7-2,15-32)22-39-11-26(12-40-23-29(8-3,16-33)17-34)43-27(13-41-24-30(9-4,18-35)19-36)14-42-25-31(10-5,20-37)21-38/h26-27,32-38H,6-25H2,1-5H3
InChIKeyVUZDLYSSLDQVSQ-UHFFFAOYSA-N
XLogP0.75
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.84
LogP ≤ 50.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-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-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol
CID 164930760
2-ethyl-2-(methoxymethoxymethyl)propane-1,3-diol
CID 15066032
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol;bis(3-(2-hydroxybutoxy)propane-1,2-diol)
CID 167586490
2-(hydroxymethyl)-2-(2-hydroxypropoxymethyl)propane-1,3-diol
CID 21493299
2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
CID 165048402
CID 87987203
CID 87987203
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
2-(ethoxymethyl)-2-ethylpropane-1,3-diol;2-(ethoxymethyl)-2-methylpropane-1,3-diol;methane
CID 160847365

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol (CID 135274617) is 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol is CCC(CC)(CO)COCC(COCC(CC)(CO)CO)OC(COCC(CC)(CO)CO)COCC(CC)(CO)CO.
What is the InChIKey of 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol?
The InChIKey is VUZDLYSSLDQVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O12/c1-6-28(7-2,15-32)22-39-11-26(12-40-23-29(8-3,16-33)17-34)43-27(13-41-24-30(9-4,18-35)19-36)14-42-25-31(10-5,20-37)21-38/h26-27,32-38H,6-25H2,1-5H3.
What are the key properties of 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol?
2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol has a molecular weight of 628.84 g/mol, XLogP of 0.75, 30 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-bis[2,2-bis(hydroxymethyl)butoxy]propan-2-yloxy]-3-[2-ethyl-2-(hydroxymethyl)butoxy]propoxy]methyl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 135274617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).