About ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol
ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol (PubChem CID 159242231) has the molecular formula C18H42O11
and a molecular weight of 434.52 g/mol. Its IUPAC name is ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol.
Molecular Properties
| Compound Name | ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol |
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| PubChem CID | 159242231 |
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| Molecular Formula | C18H42O11 |
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| Molecular Weight | 434.52 g/mol |
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| Exact Mass | 434.27 |
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| IUPAC Name | ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol |
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| SMILES | CC.CCOCC(CO)OCC(O)CO.CCOCC(O)COCOC(O)CO |
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| InChI | InChI=1S/C8H18O6.C8H18O5.C2H6/c1-2-12-4-7(10)5-13-6-14-8(11)3-9;1-2-12-6-8(4-10)13-5-7(11)3-9;1-2/h7-11H,2-6H2,1H3;7-11H,2-6H2,1H3;1-2H3 |
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| InChIKey | KUFVRTGHQIRTMW-UHFFFAOYSA-N |
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| XLogP | -1.53 |
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| TPSA | 167.53 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 434.52 |
| LogP ≤ 5 | -1.53 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol?
The IUPAC name of ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol (CID 159242231) is ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol.
What is the SMILES notation for ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol?
The canonical SMILES for ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol is CC.CCOCC(CO)OCC(O)CO.CCOCC(O)COCOC(O)CO.
What is the InChIKey of ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol?
The InChIKey is KUFVRTGHQIRTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6.C8H18O5.C2H6/c1-2-12-4-7(10)5-13-6-14-8(11)3-9;1-2-12-6-8(4-10)13-5-7(11)3-9;1-2/h7-11H,2-6H2,1H3;7-11H,2-6H2,1H3;1-2H3.
What are the key properties of ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol?
ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol has a molecular weight of 434.52 g/mol, XLogP of -1.53, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol is sourced from PubChem (CID 159242231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).