1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

C40H55NO2 — CID 102182395

About 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene (PubChem CID 102182395) has the molecular formula C40H55NO2 and a molecular weight of 581.89 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
• PubChem CID: 102182395
• Molecular Formula: C40H55NO2
• Molecular Weight: 581.89 g/mol
• Exact Mass: 581.42
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
• 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)CCCC2(C)C)[N+](=O)[O-])C(C)(C)CCC1
• InChI: InChI=1S/C40H55NO2/c1-30(15-11-16-31(2)22-25-37-34(5)19-13-27-39(37,7)8)21-24-36(41(42)43)29-33(4)18-12-17-32(3)23-26-38-35(6)20-14-28-40(38,9)10/h11-12,15-18,21-26,29H,13-14,19-20,27-28H2,1-10H3/b15-11+,18-12+,25-22+,26-23+,30-21+,31-16+,32-17+,33-29-,36-24-
• InChIKey: TZPOHWICYNRDMJ-ZZYCGFSASA-N
• XLogP: 12.21
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.89
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene (CID 102182395) is 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene.

What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene 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)CCCC2(C)C)[N+](=O)[O-])C(C)(C)CCC1.

What is the InChIKey of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The InChIKey is TZPOHWICYNRDMJ-ZZYCGFSASA-N. The full InChI is InChI=1S/C40H55NO2/c1-30(15-11-16-31(2)22-25-37-34(5)19-13-27-39(37,7)8)21-24-36(41(42)43)29-33(4)18-12-17-32(3)23-26-38-35(6)20-14-28-40(38,9)10/h11-12,15-18,21-26,29H,13-14,19-20,27-28H2,1-10H3/b15-11+,18-12+,25-22+,26-23+,30-21+,31-16+,32-17+,33-29-,36-24-.

What are the key properties of 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene has a molecular weight of 581.89 g/mol, XLogP of 12.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-10-nitro-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene is sourced from PubChem (CID 102182395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).