3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol

C40H54O — CID 163041228

About 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol (PubChem CID 163041228) has the molecular formula C40H54O and a molecular weight of 550.87 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
• PubChem CID: 163041228
• Molecular Formula: C40H54O
• Molecular Weight: 550.87 g/mol
• Exact Mass: 550.42
• IUPAC Name: 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
• SMILES: CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CCCC1(C)C
• InChI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-23,25,36-37,41H,15,27-29H2,1-10H3
• InChIKey: UNFSUWGHNYXWHO-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?

The IUPAC name of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol (CID 163041228) is 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol.

What is the SMILES notation for 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?

The canonical SMILES for 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol is CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CCCC1(C)C.

What is the InChIKey of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?

The InChIKey is UNFSUWGHNYXWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-23,25,36-37,41H,15,27-29H2,1-10H3.

What are the key properties of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol?

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol has a molecular weight of 550.87 g/mol, XLogP of 10.88, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol is sourced from PubChem (CID 163041228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).