tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate

C26H39NO3 — CID 68941377

About tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate

tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (PubChem CID 68941377) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
• PubChem CID: 68941377
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
• SMILES: CC1=C(C=Cc2cccc(C(O)C(C)CNC(=O)OC(C)(C)C)c2)C(C)(C)CCC1
• InChI: InChI=1S/C26H39NO3/c1-18-10-9-15-26(6,7)22(18)14-13-20-11-8-12-21(16-20)23(28)19(2)17-27-24(29)30-25(3,4)5/h8,11-14,16,19,23,28H,9-10,15,17H2,1-7H3,(H,27,29)
• InChIKey: MEWFCDZABMIPQQ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (CID 68941377) is tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate is CC1=C(C=Cc2cccc(C(O)C(C)CNC(=O)OC(C)(C)C)c2)C(C)(C)CCC1.

What is the InChIKey of tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?

The InChIKey is MEWFCDZABMIPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-18-10-9-15-26(6,7)22(18)14-13-20-11-8-12-21(16-20)23(28)19(2)17-27-24(29)30-25(3,4)5/h8,11-14,16,19,23,28H,9-10,15,17H2,1-7H3,(H,27,29).

What are the key properties of tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate?

tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate has a molecular weight of 413.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-hydroxy-2-methyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate is sourced from PubChem (CID 68941377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).