1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene

C27H44O5 — CID 157293565

About 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene

1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene (PubChem CID 157293565) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene.

Molecular Properties

• Compound Name: 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene
• PubChem CID: 157293565
• Molecular Formula: C27H44O5
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.32
• IUPAC Name: 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene
• SMILES: CCCC(C)OCC(C)OC=C(C)c1cccc(C(C)=COC(C)COC(C)COC)c1
• InChI: InChI=1S/C27H44O5/c1-9-11-22(4)31-18-24(6)29-15-20(2)26-12-10-13-27(14-26)21(3)16-30-25(7)19-32-23(5)17-28-8/h10,12-16,22-25H,9,11,17-19H2,1-8H3
• InChIKey: XMTXAVJQJJSAKB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene?

The IUPAC name of 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene (CID 157293565) is 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene.

What is the SMILES notation for 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene?

The canonical SMILES for 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene is CCCC(C)OCC(C)OC=C(C)c1cccc(C(C)=COC(C)COC(C)COC)c1.

What is the InChIKey of 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene?

The InChIKey is XMTXAVJQJJSAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-9-11-22(4)31-18-24(6)29-15-20(2)26-12-10-13-27(14-26)21(3)16-30-25(7)19-32-23(5)17-28-8/h10,12-16,22-25H,9,11,17-19H2,1-8H3.

What are the key properties of 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene?

1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene has a molecular weight of 448.64 g/mol, XLogP of 6.48, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]prop-1-en-2-yl]-3-[1-(1-pentan-2-yloxypropan-2-yloxy)prop-1-en-2-yl]benzene is sourced from PubChem (CID 157293565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).