1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol

C47H88O10 — CID 155137472

About 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol

1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol (PubChem CID 155137472) has the molecular formula C47H88O10 and a molecular weight of 813.21 g/mol. Its IUPAC name is 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol
• PubChem CID: 155137472
• Molecular Formula: C47H88O10
• Molecular Weight: 813.21 g/mol
• Exact Mass: 812.64
• IUPAC Name: 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol
• SMILES: OC(COCC1COC(COC2CCCCCCCCCC2)CO1)COCC(COCC(O)COC1CCCCCCCCCC1)OC1CCCCCCCCC1
• InChI: InChI=1S/C47H88O10/c48-40(30-50-34-45-37-56-46(39-55-45)38-54-43-26-20-14-8-3-4-9-15-21-27-43)31-51-35-47(57-44-28-22-16-10-5-11-17-23-29-44)36-52-32-41(49)33-53-42-24-18-12-6-1-2-7-13-19-25-42/h40-49H,1-39H2
• InChIKey: RKUAEQVHBHNDBF-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.21
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol?

The IUPAC name of 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol (CID 155137472) is 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol.

What is the SMILES notation for 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol?

The canonical SMILES for 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol is OC(COCC1COC(COC2CCCCCCCCCC2)CO1)COCC(COCC(O)COC1CCCCCCCCCC1)OC1CCCCCCCCC1.

What is the InChIKey of 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol?

The InChIKey is RKUAEQVHBHNDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H88O10/c48-40(30-50-34-45-37-56-46(39-55-45)38-54-43-26-20-14-8-3-4-9-15-21-27-43)31-51-35-47(57-44-28-22-16-10-5-11-17-23-29-44)36-52-32-41(49)33-53-42-24-18-12-6-1-2-7-13-19-25-42/h40-49H,1-39H2.

What are the key properties of 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol?

1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol has a molecular weight of 813.21 g/mol, XLogP of 9.42, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclodecyloxy-3-(3-cycloundecyloxy-2-hydroxypropoxy)propoxy]-3-[[5-(cycloundecyloxymethyl)-1,4-dioxan-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 155137472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).