3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol

C21H41Cl3O12 — CID 54196673

About 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol

3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol (PubChem CID 54196673) has the molecular formula C21H41Cl3O12 and a molecular weight of 591.91 g/mol. Its IUPAC name is 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol.

Molecular Properties

• Compound Name: 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol
• PubChem CID: 54196673
• Molecular Formula: C21H41Cl3O12
• Molecular Weight: 591.91 g/mol
• Exact Mass: 590.17
• IUPAC Name: 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol
• SMILES: OCC(O)COC(CCl)COCC(COCC(CCl)OCC(O)CO)OCC(CCl)OCC(O)CO
• InChI: InChI=1S/C21H41Cl3O12/c22-1-18(33-7-15(28)4-25)10-31-12-21(36-14-20(3-24)35-9-17(30)6-27)13-32-11-19(2-23)34-8-16(29)5-26/h15-21,25-30H,1-14H2
• InChIKey: PMHNBQULONTLLD-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 176.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.91
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol?

The IUPAC name of 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol (CID 54196673) is 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol.

What is the SMILES notation for 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol?

The canonical SMILES for 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol is OCC(O)COC(CCl)COCC(COCC(CCl)OCC(O)CO)OCC(CCl)OCC(O)CO.

What is the InChIKey of 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol?

The InChIKey is PMHNBQULONTLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41Cl3O12/c22-1-18(33-7-15(28)4-25)10-31-12-21(36-14-20(3-24)35-9-17(30)6-27)13-32-11-19(2-23)34-8-16(29)5-26/h15-21,25-30H,1-14H2.

What are the key properties of 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol?

3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol has a molecular weight of 591.91 g/mol, XLogP of -1.66, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2,3-bis[3-chloro-2-(2,3-dihydroxypropoxy)propoxy]propoxy]-3-chloropropan-2-yl]oxypropane-1,2-diol is sourced from PubChem (CID 54196673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).