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

C30H39NO4 — CID 91209347

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

[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate (PubChem CID 91209347) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate.

Molecular Properties

• Compound Name: [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate
• PubChem CID: 91209347
• Molecular Formula: C30H39NO4
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.29
• IUPAC Name: [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(OC(=O)CC(C)O)cc1
• InChI: InChI=1S/C30H39NO4/c1-21(12-17-27-23(3)11-8-18-30(27,5)6)9-7-10-22(2)19-28(33)31-25-13-15-26(16-14-25)35-29(34)20-24(4)32/h7,9-10,12-17,19,24,32H,8,11,18,20H2,1-6H3,(H,31,33)
• InChIKey: CUOBTWCFJMVGGW-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate (CID 91209347) is [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate.

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

The canonical SMILES for [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(OC(=O)CC(C)O)cc1.

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

The InChIKey is CUOBTWCFJMVGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-21(12-17-27-23(3)11-8-18-30(27,5)6)9-7-10-22(2)19-28(33)31-25-13-15-26(16-14-25)35-29(34)20-24(4)32/h7,9-10,12-17,19,24,32H,8,11,18,20H2,1-6H3,(H,31,33).

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

[4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate has a molecular weight of 477.65 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl] 3-hydroxybutanoate is sourced from PubChem (CID 91209347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).