1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol

About 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol

1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol (PubChem CID 140628864) has the molecular formula C28H49Br3O6 and a molecular weight of 721.41 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol.

Molecular Properties

Compound Name	1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol
PubChem CID	140628864
Molecular Formula	C28H49Br3O6
Molecular Weight	721.41 g/mol
Exact Mass	718.11
IUPAC Name	1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol
SMILES	COCC(O)COC1CCC(C(C)(C)C2CCC(OCC(O)COC3C(Br)CC(Br)CC3Br)CC2)CC1
InChI	InChI=1S/C28H49Br3O6/c1-28(2,18-4-8-23(9-5-18)35-15-21(32)14-34-3)19-6-10-24(11-7-19)36-16-22(33)17-37-27-25(30)12-20(29)13-26(27)31/h18-27,32-33H,4-17H2,1-3H3
InChIKey	AHEVTTRIPSYVHW-UHFFFAOYSA-N
XLogP	6.00
TPSA	77.38 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.41
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol?

The IUPAC name of 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol (CID 140628864) is 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol?

The canonical SMILES for 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol is COCC(O)COC1CCC(C(C)(C)C2CCC(OCC(O)COC3C(Br)CC(Br)CC3Br)CC2)CC1.

What is the InChIKey of 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol?

The InChIKey is AHEVTTRIPSYVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49Br3O6/c1-28(2,18-4-8-23(9-5-18)35-15-21(32)14-34-3)19-6-10-24(11-7-19)36-16-22(33)17-37-27-25(30)12-20(29)13-26(27)31/h18-27,32-33H,4-17H2,1-3H3.

What are the key properties of 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol?

1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol has a molecular weight of 721.41 g/mol, XLogP of 6.00, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[2-hydroxy-3-(2,4,6-tribromocyclohexyl)oxypropoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxy-3-methoxypropan-2-ol is sourced from PubChem (CID 140628864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).