1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C42H66N2O4 — CID 158658464

About 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 158658464) has the molecular formula C42H66N2O4 and a molecular weight of 663.00 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
• PubChem CID: 158658464
• Molecular Formula: C42H66N2O4
• Molecular Weight: 663.00 g/mol
• Exact Mass: 662.50
• IUPAC Name: 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
• SMILES: C=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)OCCCCCCCC)c1.CCCCCCCCO
• InChI: InChI=1S/C21H33NO2.C13H15NO.C8H18O/c1-6-7-8-9-10-11-15-24-20(23)22-21(4,5)19-14-12-13-18(16-19)17(2)3;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-2-3-4-5-6-7-8-9/h12-14,16H,2,6-11,15H2,1,3-5H3,(H,22,23);5-8H,1H2,2-4H3;9H,2-8H2,1H3
• InChIKey: ICLJBAUUDQFEGQ-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.00
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 158658464) is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)N=C=O)c1.C=C(C)c1cccc(C(C)(C)NC(=O)OCCCCCCCC)c1.CCCCCCCCO.

What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

The InChIKey is ICLJBAUUDQFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2.C13H15NO.C8H18O/c1-6-7-8-9-10-11-15-24-20(23)22-21(4,5)19-14-12-13-18(16-19)17(2)3;1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-2-3-4-5-6-7-8-9/h12-14,16H,2,6-11,15H2,1,3-5H3,(H,22,23);5-8H,1H2,2-4H3;9H,2-8H2,1H3.

What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 663.00 g/mol, XLogP of 11.67, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;octan-1-ol;octyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 158658464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).