1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene

C37H36O6 — CID 167266200

IUPAC1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene
SMILESC#CCOc1ccc(C(C)CC(C)C(C)c2ccc(OCC#C)c(OCC#C)c2OCC#C)c(OCC#C)c1OCC#C
InChIInChI=1S/C37H36O6/c1-10-20-38-32-18-16-30(34(40-22-12-3)36(32)42-24-14-5)28(8)26-27(7)29(9)31-17-19-33(39-21-11-2)37(43-25-15-6)35(31)41-23-13-4/h1-6,16-19,27-29H,20-26H2,7-9H3
InChIKeyFFBJUOLTKVQKES-UHFFFAOYSA-N
MW576.69 g/mol
LogP5.69
Rot. Bonds17

About 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene

1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene (PubChem CID 167266200) has the molecular formula C37H36O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene.

Molecular Properties

Compound Name1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene
PubChem CID167266200
Molecular FormulaC37H36O6
Molecular Weight576.69 g/mol
Exact Mass576.25
IUPAC Name1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene
SMILESC#CCOc1ccc(C(C)CC(C)C(C)c2ccc(OCC#C)c(OCC#C)c2OCC#C)c(OCC#C)c1OCC#C
InChIInChI=1S/C37H36O6/c1-10-20-38-32-18-16-30(34(40-22-12-3)36(32)42-24-14-5)28(8)26-27(7)29(9)31-17-19-33(39-21-11-2)37(43-25-15-6)35(31)41-23-13-4/h1-6,16-19,27-29H,20-26H2,7-9H3
InChIKeyFFBJUOLTKVQKES-UHFFFAOYSA-N
XLogP5.69
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene?
The IUPAC name of 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene (CID 167266200) is 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene.
What is the SMILES notation for 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene?
The canonical SMILES for 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene is C#CCOc1ccc(C(C)CC(C)C(C)c2ccc(OCC#C)c(OCC#C)c2OCC#C)c(OCC#C)c1OCC#C.
What is the InChIKey of 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene?
The InChIKey is FFBJUOLTKVQKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O6/c1-10-20-38-32-18-16-30(34(40-22-12-3)36(32)42-24-14-5)28(8)26-27(7)29(9)31-17-19-33(39-21-11-2)37(43-25-15-6)35(31)41-23-13-4/h1-6,16-19,27-29H,20-26H2,7-9H3.
What are the key properties of 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene?
1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene has a molecular weight of 576.69 g/mol, XLogP of 5.69, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-[2,3,4-tris(prop-2-ynoxy)phenyl]hexan-2-yl]-2,3,4-tris(prop-2-ynoxy)benzene is sourced from PubChem (CID 167266200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).