tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate

C31H46O5 — CID 143106942

About tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate

tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate (PubChem CID 143106942) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate
• PubChem CID: 143106942
• Molecular Formula: C31H46O5
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33
• IUPAC Name: tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate
• SMILES: CCC(CC)(c1ccc(CC(=O)OC(C)(C)C)c(C)c1)c1ccc(OC[C@H](C)OC(C)(C)O)c(C)c1
• InChI: InChI=1S/C31H46O5/c1-11-31(12-2,25-14-13-24(21(3)17-25)19-28(32)36-29(6,7)8)26-15-16-27(22(4)18-26)34-20-23(5)35-30(9,10)33/h13-18,23,33H,11-12,19-20H2,1-10H3/t23-/m0/s1
• InChIKey: SSKKQEAMAUCYFM-QHCPKHFHSA-N
• XLogP: 6.81
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate?

The IUPAC name of tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate (CID 143106942) is tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate?

The canonical SMILES for tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate is CCC(CC)(c1ccc(CC(=O)OC(C)(C)C)c(C)c1)c1ccc(OC[C@H](C)OC(C)(C)O)c(C)c1.

What is the InChIKey of tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate?

The InChIKey is SSKKQEAMAUCYFM-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H46O5/c1-11-31(12-2,25-14-13-24(21(3)17-25)19-28(32)36-29(6,7)8)26-15-16-27(22(4)18-26)34-20-23(5)35-30(9,10)33/h13-18,23,33H,11-12,19-20H2,1-10H3/t23-/m0/s1.

What are the key properties of tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate?

tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate has a molecular weight of 498.70 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate is sourced from PubChem (CID 143106942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).