tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)

C32H54O5Ti — CID 101243412

About tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)

tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+) (PubChem CID 101243412) has the molecular formula C32H54O5Ti and a molecular weight of 566.65 g/mol. Its IUPAC name is tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+).

Molecular Properties

• Compound Name: tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)
• PubChem CID: 101243412
• Molecular Formula: C32H54O5Ti
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.35
• IUPAC Name: tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)
• SMILES: CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1.CCCC[O-].CCCC[O-].CCCC[O-].[Ti+4]
• InChI: InChI=1S/C20H28O2.3C4H9O.Ti/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5;3*1-2-3-4-5;/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22);3*2-4H2,1H3;/q;3*-1;+4/p-1/b9-6+,12-11-,15-8+,16-14+
• InChIKey: PRYBCZLDUQLSEH-ZTGSANBGSA-M
• XLogP: 4.71
• TPSA: 109.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)?

The IUPAC name of tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+) (CID 101243412) is tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+).

What is the SMILES notation for tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)?

The canonical SMILES for tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+) is CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1.CCCC[O-].CCCC[O-].CCCC[O-].[Ti+4].

What is the InChIKey of tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)?

The InChIKey is PRYBCZLDUQLSEH-ZTGSANBGSA-M. The full InChI is InChI=1S/C20H28O2.3C4H9O.Ti/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5;3*1-2-3-4-5;/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22);3*2-4H2,1H3;/q;3*-1;+4/p-1/b9-6+,12-11-,15-8+,16-14+;;;;.

What are the key properties of tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+)?

tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+) has a molecular weight of 566.65 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tris(butan-1-olate);(2E,4E,6E,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate;titanium(4+) is sourced from PubChem (CID 101243412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).