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

C27H41NO3 — CID 68938321

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

tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (PubChem CID 68938321) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
• PubChem CID: 68938321
• Molecular Formula: C27H41NO3
• Molecular Weight: 427.63 g/mol
• Exact Mass: 427.31
• IUPAC Name: tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
• SMILES: CC1=C(C=Cc2cccc(C(O)C(C)(C)CNC(=O)OC(C)(C)C)c2)C(C)(C)CCC1
• InChI: InChI=1S/C27H41NO3/c1-19-11-10-16-26(5,6)22(19)15-14-20-12-9-13-21(17-20)23(29)27(7,8)18-28-24(30)31-25(2,3)4/h9,12-15,17,23,29H,10-11,16,18H2,1-8H3,(H,28,30)
• InChIKey: LAWKCORHZYKZMF-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate (CID 68938321) is tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate.

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

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

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

The InChIKey is LAWKCORHZYKZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3/c1-19-11-10-16-26(5,6)22(19)15-14-20-12-9-13-21(17-20)23(29)27(7,8)18-28-24(30)31-25(2,3)4/h9,12-15,17,23,29H,10-11,16,18H2,1-8H3,(H,28,30).

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

tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate has a molecular weight of 427.63 g/mol, XLogP of 6.81, 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-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate is sourced from PubChem (CID 68938321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).