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

C40H54O3 — CID 102067308

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

6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 102067308) has the molecular formula C40H54O3 and a molecular weight of 582.87 g/mol. Its IUPAC name is 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 102067308
• Molecular Formula: C40H54O3
• Molecular Weight: 582.87 g/mol
• Exact Mass: 582.41
• IUPAC Name: 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=CCC(O)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C
• InChI: InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-24-34-32(5)23-26-37(42)40(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-25-35-33(6)38(43)36(41)27-39(35,7)8/h11-25,34,36-37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,28-15+,29-16+,30-19+,31-20+
• InChIKey: CXPJRGGSXNMZEX-ZFWOKMFMSA-N
• XLogP: 9.58
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.87
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 102067308) is 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

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

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

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

The InChIKey is CXPJRGGSXNMZEX-ZFWOKMFMSA-N. The full InChI is InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-24-34-32(5)23-26-37(42)40(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-25-35-33(6)38(43)36(41)27-39(35,7)8/h11-25,34,36-37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,25-22+,28-15+,29-16+,30-19+,31-20+.

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

6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 582.87 g/mol, XLogP of 9.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 102067308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).