(2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal

C128H174N4O13 — CID 161341258

About (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal

(2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal (PubChem CID 161341258) has the molecular formula C128H174N4O13 and a molecular weight of 1976.81 g/mol. Its IUPAC name is (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal.

Molecular Properties

• Compound Name: (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal
• PubChem CID: 161341258
• Molecular Formula: C128H174N4O13
• Molecular Weight: 1976.81 g/mol
• Exact Mass: 1975.31
• IUPAC Name: (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C(/C#N)C(=O)O)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C#N)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C#N)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=O)C(C)(C)CCC1O.CCOC(=O)C(C#N)=C(C)C
• InChI: InChI=1S/C22H29NO.C22H30O2.C21H27NO3.C20H27NO.C20H28O2.C15H22O2.C8H11NO2/c2*1-17(9-6-7-16-23)10-8-11-18(2)12-13-20-19(3)21(24)14-15-22(20,4)5;1-14(7-6-8-15(2)17(13-22)20(24)25)9-10-18-16(3)19(23)11-12-21(18,4)5;2*1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5;1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4;1-4-11-8(10)7(5-9)6(2)3/h6-13,21,24H,14-15H2,1-5H3;6-13,16,21,24H,14-15H2,1-5H3;6-10,19,23H,11-12H2,1-5H3,(H,24,25);6-10,12,19,22H,11,13H2,1-5H3;6-10,12,14,19,22H,11,13H2,1-5H3;5-6,8,10,14,17H,7,9H2,1-4H3;4H2,1-3H3/b2*7-6+,10-8+,13-12+,17-9+,18-11+;8-6+,10-9+,14-7+,17-15-;2*8-6+,10-9+,15-7+,16-12+;6-5+,11-8+
• InChIKey: VMRQJTIYYBHRJE-JSKNXMCJSA-N
• XLogP: 29.57
• TPSA: 331.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1976.81
LogP ≤ 5	29.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal?

The IUPAC name of (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal (CID 161341258) is (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal.

What is the SMILES notation for (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal?

The canonical SMILES for (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal is CC1=C(/C=C/C(C)=C/C=C/C(C)=C(/C#N)C(=O)O)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C#N)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C#N)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=O)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1O.CC1=C(/C=C/C(C)=C/C=O)C(C)(C)CCC1O.CCOC(=O)C(C#N)=C(C)C.

What is the InChIKey of (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal?

The InChIKey is VMRQJTIYYBHRJE-JSKNXMCJSA-N. The full InChI is InChI=1S/C22H29NO.C22H30O2.C21H27NO3.C20H27NO.C20H28O2.C15H22O2.C8H11NO2/c2*1-17(9-6-7-16-23)10-8-11-18(2)12-13-20-19(3)21(24)14-15-22(20,4)5;1-14(7-6-8-15(2)17(13-22)20(24)25)9-10-18-16(3)19(23)11-12-21(18,4)5;2*1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5;1-11(8-10-16)5-6-13-12(2)14(17)7-9-15(13,3)4;1-4-11-8(10)7(5-9)6(2)3/h6-13,21,24H,14-15H2,1-5H3;6-13,16,21,24H,14-15H2,1-5H3;6-10,19,23H,11-12H2,1-5H3,(H,24,25);6-10,12,19,22H,11,13H2,1-5H3;6-10,12,14,19,22H,11,13H2,1-5H3;5-6,8,10,14,17H,7,9H2,1-4H3;4H2,1-3H3/b2*7-6+,10-8+,13-12+,17-9+,18-11+;8-6+,10-9+,14-7+,17-15-;2*8-6+,10-9+,15-7+,16-12+;6-5+,11-8+;.

What are the key properties of (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal?

(2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal has a molecular weight of 1976.81 g/mol, XLogP of 29.57, 30 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6E,8E)-2-cyano-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid;ethyl 2-cyano-3-methylbut-2-enoate;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal;(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenenitrile;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal;(2E,4E,6E,8E,10E)-11-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenenitrile;(2E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal is sourced from PubChem (CID 161341258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).