2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid

C33H46N2O6 — CID 173281219

About 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid

2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid (PubChem CID 173281219) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid.

Molecular Properties

• Compound Name: 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid
• PubChem CID: 173281219
• Molecular Formula: C33H46N2O6
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.34
• IUPAC Name: 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid
• SMILES: CCCCCCN(C(=O)O)C(=O)OC1Cc2ccccc2C1.CCCCCCNC(=O)OC1Cc2ccccc2C1
• InChI: InChI=1S/C17H23NO4.C16H23NO2/c1-2-3-4-7-10-18(16(19)20)17(21)22-15-11-13-8-5-6-9-14(13)12-15;1-2-3-4-7-10-17-16(18)19-15-11-13-8-5-6-9-14(13)12-15/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,19,20);5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,17,18)
• InChIKey: WMYLZHRYUHSJJF-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid?

The IUPAC name of 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid (CID 173281219) is 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid.

What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid?

The canonical SMILES for 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid is CCCCCCN(C(=O)O)C(=O)OC1Cc2ccccc2C1.CCCCCCNC(=O)OC1Cc2ccccc2C1.

What is the InChIKey of 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid?

The InChIKey is WMYLZHRYUHSJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4.C16H23NO2/c1-2-3-4-7-10-18(16(19)20)17(21)22-15-11-13-8-5-6-9-14(13)12-15;1-2-3-4-7-10-17-16(18)19-15-11-13-8-5-6-9-14(13)12-15/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,19,20);5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,17,18).

What are the key properties of 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid?

2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid has a molecular weight of 566.74 g/mol, XLogP of 7.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid is sourced from PubChem (CID 173281219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).