2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid

C25H36O4 — CID 130234578

About 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid

2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid (PubChem CID 130234578) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid
• PubChem CID: 130234578
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid
• SMILES: CC(C=C/C=C(/C)C=CC1=C(C)CCCC1(C)C)=CCC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C25H36O4/c1-18(11-13-21(24(28)29)14-16-23(26)27)8-6-9-19(2)12-15-22-20(3)10-7-17-25(22,4)5/h6,8-9,11-12,15,21H,7,10,13-14,16-17H2,1-5H3,(H,26,27)(H,28,29)/b8-6?,15-12?,18-11?,19-9-
• InChIKey: IZZOZICABFBBKV-FTZFNVNRSA-N
• XLogP: 6.47
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid (CID 130234578) is 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid.

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

The canonical SMILES for 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid is CC(C=C/C=C(/C)C=CC1=C(C)CCCC1(C)C)=CCC(CCC(=O)O)C(=O)O.

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

The InChIKey is IZZOZICABFBBKV-FTZFNVNRSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(11-13-21(24(28)29)14-16-23(26)27)8-6-9-19(2)12-15-22-20(3)10-7-17-25(22,4)5/h6,8-9,11-12,15,21H,7,10,13-14,16-17H2,1-5H3,(H,26,27)(H,28,29)/b8-6?,15-12?,18-11?,19-9-.

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

2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid has a molecular weight of 400.56 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]pentanedioic acid is sourced from PubChem (CID 130234578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).