(6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene

C40H52 — CID 139592414

About (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene

(6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene (PubChem CID 139592414) has the molecular formula C40H52 and a molecular weight of 532.86 g/mol. Its IUPAC name is (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene.

Molecular Properties

• Compound Name: (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene
• PubChem CID: 139592414
• Molecular Formula: C40H52
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.41
• IUPAC Name: (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene
• SMILES: CC1=CC=CC(C)(C)/C1=C\C=C(/C)CC#CC(C)CC#C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C40H52/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/h13,16-17,19,21,24-28,30,32H,15,18,22-23,29H2,1-10H3/b19-13+,27-25+,31-17+,33-21+,34-26+,38-28-
• InChIKey: MGHPBEXYABXQKA-VXUGJBDFSA-N
• XLogP: 11.36
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene (CID 139592414) is (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene.

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

The canonical SMILES for (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene is CC1=CC=CC(C)(C)/C1=C\C=C(/C)CC#CC(C)CC#C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

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

The InChIKey is MGHPBEXYABXQKA-VXUGJBDFSA-N. The full InChI is InChI=1S/C40H52/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/h13,16-17,19,21,24-28,30,32H,15,18,22-23,29H2,1-10H3/b19-13+,27-25+,31-17+,33-21+,34-26+,38-28-.

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

(6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene has a molecular weight of 532.86 g/mol, XLogP of 11.36, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-1,5,5-trimethyl-6-[(2E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-2,11,13,15,17-pentaen-5,9-diynylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 139592414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).