6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

C40H50O4 — CID 6444106

About 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 6444106) has the molecular formula C40H50O4 and a molecular weight of 594.84 g/mol. Its IUPAC name is 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 6444106
• Molecular Formula: C40H50O4
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.37
• IUPAC Name: 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C#C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)C1=O
• InChI: InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h13-24,35-36,41-42H,25-26H2,1-10H3/b17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
• InChIKey: PPDNKRVPGXCVFY-YOIMDYBCSA-N
• XLogP: 8.35
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 6444106) is 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C#C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)C1=O.

What is the InChIKey of 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is PPDNKRVPGXCVFY-YOIMDYBCSA-N. The full InChI is InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h13-24,35-36,41-42H,25-26H2,1-10H3/b17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+.

What are the key properties of 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one?

6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 594.84 g/mol, XLogP of 8.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaen-9-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6444106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).