1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol

About 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol

1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol (PubChem CID 68605102) has the molecular formula C29H52O7 and a molecular weight of 512.73 g/mol. Its IUPAC name is 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol.

Molecular Properties

Compound Name	1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol
PubChem CID	68605102
Molecular Formula	C29H52O7
Molecular Weight	512.73 g/mol
Exact Mass	512.37
IUPAC Name	1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol
SMILES	CCCCCCCCc1ccc(OCC(O)COC(C)COC(C)COC(C)COC(C)CO)cc1
InChI	InChI=1S/C29H52O7/c1-6-7-8-9-10-11-12-27-13-15-29(16-14-27)36-22-28(31)21-35-26(5)20-34-25(4)19-33-24(3)18-32-23(2)17-30/h13-16,23-26,28,30-31H,6-12,17-22H2,1-5H3
InChIKey	WEEQUQXJCZYKHO-UHFFFAOYSA-N
XLogP	4.94
TPSA	86.61 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	23
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol?

The IUPAC name of 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol (CID 68605102) is 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol?

The canonical SMILES for 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol is CCCCCCCCc1ccc(OCC(O)COC(C)COC(C)COC(C)COC(C)CO)cc1.

What is the InChIKey of 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol?

The InChIKey is WEEQUQXJCZYKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O7/c1-6-7-8-9-10-11-12-27-13-15-29(16-14-27)36-22-28(31)21-35-26(5)20-34-25(4)19-33-24(3)18-32-23(2)17-30/h13-16,23-26,28,30-31H,6-12,17-22H2,1-5H3.

What are the key properties of 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol?

1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol has a molecular weight of 512.73 g/mol, XLogP of 4.94, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-[1-(1-hydroxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-3-(4-octylphenoxy)propan-2-ol is sourced from PubChem (CID 68605102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).