(5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene

C40H65NO — CID 89188416

About (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene

(5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene (PubChem CID 89188416) has the molecular formula C40H65NO and a molecular weight of 575.97 g/mol. Its IUPAC name is (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene.

Molecular Properties

• Compound Name: (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene
• PubChem CID: 89188416
• Molecular Formula: C40H65NO
• Molecular Weight: 575.97 g/mol
• Exact Mass: 575.51
• IUPAC Name: (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene
• SMILES: CC1=C(CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC2=C(C)C[C@@H](N=O)CC2(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C40H65NO/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(41-42)29-40(38,9)10/h16-17,20-21,36H,11-15,18-19,22-29H2,1-10H3/b30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
• InChIKey: KVBWHKVFIMDQGV-LGDCMCQYSA-N
• XLogP: 13.47
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.97
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene?

The IUPAC name of (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene (CID 89188416) is (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene.

What is the SMILES notation for (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene?

The canonical SMILES for (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene is CC1=C(CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC2=C(C)C[C@@H](N=O)CC2(C)C)C(C)(C)CCC1.

What is the InChIKey of (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene?

The InChIKey is KVBWHKVFIMDQGV-LGDCMCQYSA-N. The full InChI is InChI=1S/C40H65NO/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(41-42)29-40(38,9)10/h16-17,20-21,36H,11-15,18-19,22-29H2,1-10H3/b30-16+,31-17+,32-20+,33-21+/t36-/m1/s1.

What are the key properties of (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene?

(5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene has a molecular weight of 575.97 g/mol, XLogP of 13.47, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1,3,3-trimethyl-5-nitroso-2-[(3E,7E,11E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,7,11,15-tetraenyl]cyclohexene is sourced from PubChem (CID 89188416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).