[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate

C44H74O2 — CID 165274639

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate (PubChem CID 165274639) has the molecular formula C44H74O2 and a molecular weight of 635.07 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate.

Molecular Properties

• Compound Name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate
• PubChem CID: 165274639
• Molecular Formula: C44H74O2
• Molecular Weight: 635.07 g/mol
• Exact Mass: 634.57
• IUPAC Name: [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C44H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-43(45)46-38-36-40(3)31-28-30-39(2)34-35-42-41(4)32-29-37-44(42,5)6/h16-17,28,30-31,34-36H,7-15,18-27,29,32-33,37-38H2,1-6H3/b17-16-,31-28+,35-34+,39-30+,40-36+
• InChIKey: PJUQIJHWEAVDLJ-NFIXDOFSSA-N
• XLogP: 14.44
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.07
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate?

The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate (CID 165274639) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate.

What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate?

The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate?

The InChIKey is PJUQIJHWEAVDLJ-NFIXDOFSSA-N. The full InChI is InChI=1S/C44H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-43(45)46-38-36-40(3)31-28-30-39(2)34-35-42-41(4)32-29-37-44(42,5)6/h16-17,28,30-31,34-36H,7-15,18-27,29,32-33,37-38H2,1-6H3/b17-16-,31-28+,35-34+,39-30+,40-36+.

What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate?

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate has a molecular weight of 635.07 g/mol, XLogP of 14.44, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-tetracos-13-enoate is sourced from PubChem (CID 165274639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).