[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C38H62O2 — CID 162852586

About [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 162852586) has the molecular formula C38H62O2 and a molecular weight of 550.91 g/mol. Its IUPAC name is [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 162852586
• Molecular Formula: C38H62O2
• Molecular Weight: 550.91 g/mol
• Exact Mass: 550.47
• IUPAC Name: [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C
• InChI: InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h8-9,11-12,14-15,24,26,30,36H,7,10,13,16-23,25,27-29,31-32H2,1-6H3/b9-8-,12-11-,15-14-,33-24+,34-30+/t36-/m1/s1
• InChIKey: YGWHPJLBYIWKFV-SSDPVBFLSA-N
• XLogP: 11.95
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.91
LogP ≤ 5	11.95
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'}

Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 162852586) is [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC/C=C(\C)CC/C=C(\C)CC[C@@H]1C(C)=CCCC1(C)C.

What is the InChIKey of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is YGWHPJLBYIWKFV-SSDPVBFLSA-N. The full InChI is InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h8-9,11-12,14-15,24,26,30,36H,7,10,13,16-23,25,27-29,31-32H2,1-6H3/b9-8-,12-11-,15-14-,33-24+,34-30+/t36-/m1/s1.

What are the key properties of [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 550.91 g/mol, XLogP of 11.95, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6E)-3,7-dimethyl-9-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 162852586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).