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

C40H58-2 — CID 162639672

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

1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene (PubChem CID 162639672) has the molecular formula C40H58-2 and a molecular weight of 538.90 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene
• PubChem CID: 162639672
• Molecular Formula: C40H58-2
• Molecular Weight: 538.90 g/mol
• Exact Mass: 538.45
• IUPAC Name: 1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene
• SMILES: CC1=C(/C=C/C(C)CC=C/C(C)=C\C=C/C=C(C)/C=C/[CH-]/C(C)=C/[CH-]C2=C(C)CCCC2(C)C)C(C)(C)CCC1
• InChI: InChI=1S/C40H58/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/h11-14,17-21,25-28,34H,15-16,22-24,29-30H2,1-10H3/q-2/b12-11-,19-13+,20-14?,28-26+,31-17+,32-18-,33-25+
• InChIKey: LMLCCKWFWYAXDK-WZXMSINLSA-N
• XLogP: 12.54
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.90
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene (CID 162639672) is 1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene.

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

The canonical SMILES for 1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene is CC1=C(/C=C/C(C)CC=C/C(C)=C\C=C/C=C(C)/C=C/[CH-]/C(C)=C/[CH-]C2=C(C)CCCC2(C)C)C(C)(C)CCC1.

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

The InChIKey is LMLCCKWFWYAXDK-WZXMSINLSA-N. The full InChI is InChI=1S/C40H58/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/h11-14,17-21,25-28,34H,15-16,22-24,29-30H2,1-10H3/q-2/b12-11-,19-13+,20-14?,28-26+,31-17+,32-18-,33-25+.

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

1,3,3-trimethyl-2-[(1E,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene has a molecular weight of 538.90 g/mol, XLogP of 12.54, 12 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,7Z,9Z,11E,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene is sourced from PubChem (CID 162639672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).