ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate

C24H31NO5 — CID 139039057

About ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate

ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate (PubChem CID 139039057) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate.

Molecular Properties

• Compound Name: ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate
• PubChem CID: 139039057
• Molecular Formula: C24H31NO5
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.22
• IUPAC Name: ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate
• SMILES: CCOC(=O)/C1=C/c2ccccc2NC2=C(C1)C(=O)CC(C)(C)C2.CCOC(C)=O
• InChI: InChI=1S/C20H23NO3.C4H8O2/c1-4-24-19(23)14-9-13-7-5-6-8-16(13)21-17-11-20(2,3)12-18(22)15(17)10-14;1-3-6-4(2)5/h5-9,21H,4,10-12H2,1-3H3;3H2,1-2H3/b14-9+
• InChIKey: GGLRPHZIJKLBHJ-KYIGKLDSSA-N
• XLogP: 4.66
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate?

The IUPAC name of ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate (CID 139039057) is ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate.

What is the SMILES notation for ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate?

The canonical SMILES for ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate is CCOC(=O)/C1=C/c2ccccc2NC2=C(C1)C(=O)CC(C)(C)C2.CCOC(C)=O.

What is the InChIKey of ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate?

The InChIKey is GGLRPHZIJKLBHJ-KYIGKLDSSA-N. The full InChI is InChI=1S/C20H23NO3.C4H8O2/c1-4-24-19(23)14-9-13-7-5-6-8-16(13)21-17-11-20(2,3)12-18(22)15(17)10-14;1-3-6-4(2)5/h5-9,21H,4,10-12H2,1-3H3;3H2,1-2H3/b14-9+;.

What are the key properties of ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate?

ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate has a molecular weight of 413.51 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl acetate;ethyl (11E)-7,7-dimethyl-9-oxo-5,6,8,10-tetrahydrobenzo[b][1]benzazocine-11-carboxylate is sourced from PubChem (CID 139039057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).