1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol

C37H44O3 — CID 138553566

IUPAC1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
SMILESCC(c1ccccc1)c1cc(C(C)c2ccccc2)c(OCC(O)COC(C)(C)C)c(C(C)c2ccccc2)c1
InChIInChI=1S/C37H44O3/c1-26(29-16-10-7-11-17-29)32-22-34(27(2)30-18-12-8-13-19-30)36(39-24-33(38)25-40-37(4,5)6)35(23-32)28(3)31-20-14-9-15-21-31/h7-23,26-28,33,38H,24-25H2,1-6H3
InChIKeyRCYMDYGLPGCURE-UHFFFAOYSA-N
MW536.76 g/mol
LogP8.70
Rot. Bonds11

About 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol

1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol (PubChem CID 138553566) has the molecular formula C37H44O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
PubChem CID138553566
Molecular FormulaC37H44O3
Molecular Weight536.76 g/mol
Exact Mass536.33
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol
SMILESCC(c1ccccc1)c1cc(C(C)c2ccccc2)c(OCC(O)COC(C)(C)C)c(C(C)c2ccccc2)c1
InChIInChI=1S/C37H44O3/c1-26(29-16-10-7-11-17-29)32-22-34(27(2)30-18-12-8-13-19-30)36(39-24-33(38)25-40-37(4,5)6)35(23-32)28(3)31-20-14-9-15-21-31/h7-23,26-28,33,38H,24-25H2,1-6H3
InChIKeyRCYMDYGLPGCURE-UHFFFAOYSA-N
XLogP8.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol (CID 138553566) is 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol is CC(c1ccccc1)c1cc(C(C)c2ccccc2)c(OCC(O)COC(C)(C)C)c(C(C)c2ccccc2)c1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?
The InChIKey is RCYMDYGLPGCURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O3/c1-26(29-16-10-7-11-17-29)32-22-34(27(2)30-18-12-8-13-19-30)36(39-24-33(38)25-40-37(4,5)6)35(23-32)28(3)31-20-14-9-15-21-31/h7-23,26-28,33,38H,24-25H2,1-6H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol?
1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol has a molecular weight of 536.76 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-3-[2,4,6-tris(1-phenylethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 138553566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).