ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol

C18H42O11 — CID 159242231

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
• PubChem CID: 159242231
• Molecular Formula: C18H42O11
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.27
• IUPAC Name: ethane;3-(1-ethoxy-3-hydroxypropan-2-yl)oxypropane-1,2-diol;1-[(3-ethoxy-2-hydroxypropoxy)methoxy]ethane-1,2-diol
• SMILES: CC.CCOCC(CO)OCC(O)CO.CCOCC(O)COCOC(O)CO
• 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
• InChIKey: KUFVRTGHQIRTMW-UHFFFAOYSA-N
• XLogP: -1.53
• TPSA: 167.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).