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

C40H56 — CID 152743367

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

1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene (PubChem CID 152743367) has the molecular formula C40H56 and a molecular weight of 536.89 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
• PubChem CID: 152743367
• Molecular Formula: C40H56
• Molecular Weight: 536.89 g/mol
• Exact Mass: 536.44
• IUPAC Name: 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
• SMILES: CC(C=CC1C(C)=CCCC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)C=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13?,20-14+,27-25?,28-26?,31-17?,32-18+,33-21?,34-22?
• InChIKey: ANVAOWXLWRTKGA-RKQSTIPCSA-N
• XLogP: 12.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The IUPAC name of 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene (CID 152743367) is 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-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-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene?

The canonical SMILES for 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene is CC(C=CC1C(C)=CCCC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(C)C=CC1=C(C)CCCC1(C)C.

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

The InChIKey is ANVAOWXLWRTKGA-RKQSTIPCSA-N. The full InChI is InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13?,20-14+,27-25?,28-26?,31-17?,32-18+,33-21?,34-22?.

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

1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene has a molecular weight of 536.89 g/mol, XLogP of 12.46, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[(5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene is sourced from PubChem (CID 152743367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).