3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol

C41H58O2 — CID 162977030

About 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol (PubChem CID 162977030) has the molecular formula C41H58O2 and a molecular weight of 582.91 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol.

Molecular Properties

• Compound Name: 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol
• PubChem CID: 162977030
• Molecular Formula: C41H58O2
• Molecular Weight: 582.91 g/mol
• Exact Mass: 582.44
• IUPAC Name: 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol
• SMILES: CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(C)CC2(C)C
• InChI: InChI=1S/C41H58O2/c1-30(18-14-20-32(3)22-23-37-35(6)26-36(42)29-38(37,7)8)16-12-13-17-31(2)19-15-21-33(4)24-25-41-39(9,10)27-34(5)28-40(41,11)43-41/h12-26,34,36-37,42H,27-29H2,1-11H3
• InChIKey: BIVIKXQHDMPIQD-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.91
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol?

The IUPAC name of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol (CID 162977030) is 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol.

What is the SMILES notation for 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol?

The canonical SMILES for 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol is CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(C)CC2(C)C.

What is the InChIKey of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol?

The InChIKey is BIVIKXQHDMPIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O2/c1-30(18-14-20-32(3)22-23-37-35(6)26-36(42)29-38(37,7)8)16-12-13-17-31(2)19-15-21-33(4)24-25-41-39(9,10)27-34(5)28-40(41,11)43-41/h12-26,34,36-37,42H,27-29H2,1-11H3.

What are the key properties of 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol?

3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol has a molecular weight of 582.91 g/mol, XLogP of 10.89, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,2,4,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 162977030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).