1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene

C40H64 — CID 155920491

About 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene

1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene (PubChem CID 155920491) has the molecular formula C40H64 and a molecular weight of 544.95 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene
• PubChem CID: 155920491
• Molecular Formula: C40H64
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.50
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene
• SMILES: CC1=CCCC(C)(C)[C@H]1/C=C/C(C)CCCC(C)C/C=C\CC(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C40H64/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/h11-13,19,21,24-28,31-32,34,38H,14-18,20,22-23,29-30H2,1-10H3/b12-11-,19-13+,27-25+,28-26+,33-21+/t31?,32?,34?,38-/m0/s1
• InChIKey: YZPQNYCOQYJPKD-GQBKRGTCSA-N
• XLogP: 12.93
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.95
LogP ≤ 5	12.93
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-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene?

The IUPAC name of 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene (CID 155920491) is 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene.

What is the SMILES notation for 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene?

The canonical SMILES for 1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene is CC1=CCCC(C)(C)[C@H]1/C=C/C(C)CCCC(C)C/C=C\CC(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

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

The InChIKey is YZPQNYCOQYJPKD-GQBKRGTCSA-N. The full InChI is InChI=1S/C40H64/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/h11-13,19,21,24-28,31-32,34,38H,14-18,20,22-23,29-30H2,1-10H3/b12-11-,19-13+,27-25+,28-26+,33-21+/t31?,32?,34?,38-/m0/s1.

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

1,3,3-trimethyl-2-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene has a molecular weight of 544.95 g/mol, XLogP of 12.93, 14 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-[(1E,3E,5E,9Z,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,9,17-pentaenyl]cyclohexene is sourced from PubChem (CID 155920491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).