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

C24H34O4 — CID 18800981

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

3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid (PubChem CID 18800981) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid
• PubChem CID: 18800981
• Molecular Formula: C24H34O4
• Molecular Weight: 386.53 g/mol
• Exact Mass: 386.25
• IUPAC Name: 3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC(C)C(=O)O)C(C)(C)CCC1
• InChI: InChI=1S/C24H34O4/c1-17(12-13-21-19(3)11-8-14-24(21,5)6)9-7-10-18(2)15-22(25)28-16-20(4)23(26)27/h7,9-10,12-13,15,20H,8,11,14,16H2,1-6H3,(H,26,27)/b10-7+,13-12+,17-9+,18-15+
• InChIKey: UGLOEGDHQNUAGQ-XNJDZTGNSA-N
• XLogP: 5.78
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid?

The IUPAC name of 3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid (CID 18800981) is 3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid.

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

The canonical SMILES for 3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC(C)C(=O)O)C(C)(C)CCC1.

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

The InChIKey is UGLOEGDHQNUAGQ-XNJDZTGNSA-N. The full InChI is InChI=1S/C24H34O4/c1-17(12-13-21-19(3)11-8-14-24(21,5)6)9-7-10-18(2)15-22(25)28-16-20(4)23(26)27/h7,9-10,12-13,15,20H,8,11,14,16H2,1-6H3,(H,26,27)/b10-7+,13-12+,17-9+,18-15+.

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

3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid has a molecular weight of 386.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 18800981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).