sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate

C30H36NNaO5 — CID 142657707

About sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate

sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate (PubChem CID 142657707) has the molecular formula C30H36NNaO5 and a molecular weight of 513.61 g/mol. Its IUPAC name is sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate.

Molecular Properties

• Compound Name: sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate
• PubChem CID: 142657707
• Molecular Formula: C30H36NNaO5
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.25
• IUPAC Name: sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(OC(=O)CCC(=O)[O-])cc2)C(C)(C)CCC1.[Na+]
• InChI: InChI=1S/C30H37NO5.Na/c1-21(11-16-26-23(3)10-7-19-30(26,4)5)8-6-9-22(2)20-27(32)31-24-12-14-25(15-13-24)36-29(35)18-17-28(33)34;/h6,8-9,11-16,20H,7,10,17-19H2,1-5H3,(H,31,32)(H,33,34);/q;+1/p-1/b9-6+,16-11+,21-8+,22-20+
• InChIKey: JCUZVGHUGXLPKK-WHNQWAJPSA-M
• XLogP: 2.60
• TPSA: 95.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate?

The IUPAC name of sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate (CID 142657707) is sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate.

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

The canonical SMILES for sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(OC(=O)CCC(=O)[O-])cc2)C(C)(C)CCC1.[Na+].

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

The InChIKey is JCUZVGHUGXLPKK-WHNQWAJPSA-M. The full InChI is InChI=1S/C30H37NO5.Na/c1-21(11-16-26-23(3)10-7-19-30(26,4)5)8-6-9-22(2)20-27(32)31-24-12-14-25(15-13-24)36-29(35)18-17-28(33)34;/h6,8-9,11-16,20H,7,10,17-19H2,1-5H3,(H,31,32)(H,33,34);/q;+1/p-1/b9-6+,16-11+,21-8+,22-20+;.

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

sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate has a molecular weight of 513.61 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenoxy]-4-oxobutanoate is sourced from PubChem (CID 142657707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).