3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid

C23H33NO3 — CID 74932355

About 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid

3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid (PubChem CID 74932355) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid
• PubChem CID: 74932355
• Molecular Formula: C23H33NO3
• Molecular Weight: 371.52 g/mol
• Exact Mass: 371.25
• IUPAC Name: 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NCCC(=O)O
• InChI: InChI=1S/C23H33NO3/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)16-21(25)24-15-13-22(26)27/h6,8-9,11-12,16H,7,10,13-15H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: NBUQUJTWRSGUMQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?

The IUPAC name of 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid (CID 74932355) is 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)NCCC(=O)O.

What is the InChIKey of 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?

The InChIKey is NBUQUJTWRSGUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-17(11-12-20-19(3)10-7-14-23(20,4)5)8-6-9-18(2)16-21(25)24-15-13-22(26)27/h6,8-9,11-12,16H,7,10,13-15H2,1-5H3,(H,24,25)(H,26,27).

What are the key properties of 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid?

3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid has a molecular weight of 371.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 74932355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).