2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione

C41H60O2 — CID 10393501

About 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10393501) has the molecular formula C41H60O2 and a molecular weight of 584.93 g/mol. Its IUPAC name is 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione
• PubChem CID: 10393501
• Molecular Formula: C41H60O2
• Molecular Weight: 584.93 g/mol
• Exact Mass: 584.46
• IUPAC Name: 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=CC1=O
• InChI: InChI=1S/C41H60O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42)29-30-41(39)43/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+
• InChIKey: FLUHYUVEOJUODC-PYHSYOTJSA-N
• XLogP: 12.34
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione (CID 10393501) is 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=CC1=O.

What is the InChIKey of 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione?

The InChIKey is FLUHYUVEOJUODC-PYHSYOTJSA-N. The full InChI is InChI=1S/C41H60O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42)29-30-41(39)43/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+.

What are the key properties of 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione?

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 584.93 g/mol, XLogP of 12.34, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10393501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).