4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C42H56O2 — CID 11330803

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 11330803) has the molecular formula C42H56O2 and a molecular weight of 592.91 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 11330803
• Molecular Formula: C42H56O2
• Molecular Weight: 592.91 g/mol
• Exact Mass: 592.43
• IUPAC Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• 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)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1
• InChI: InChI=1S/C42H56O2/c1-31(20-15-21-33(3)19-13-14-24-39-35(5)27-37(43)29-41(39,7)8)17-11-12-18-32(2)22-16-23-34(4)25-26-40-36(6)28-38(44)30-42(40,9)10/h11-13,15-23,25-26,37-38,43-44H,27-30H2,1-10H3/b12-11+,19-13+,20-15+,22-16+,26-25+,31-17+,32-18+,33-21+,34-23+
• InChIKey: ISTLRYACLODZMN-JFMVXKLISA-N
• XLogP: 10.55
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 11330803) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol 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)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CC(O)C1.

What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is ISTLRYACLODZMN-JFMVXKLISA-N. The full InChI is InChI=1S/C42H56O2/c1-31(20-15-21-33(3)19-13-14-24-39-35(5)27-37(43)29-41(39,7)8)17-11-12-18-32(2)22-16-23-34(4)25-26-40-36(6)28-38(44)30-42(40,9)10/h11-13,15-23,25-26,37-38,43-44H,27-30H2,1-10H3/b12-11+,19-13+,20-15+,22-16+,26-25+,31-17+,32-18+,33-21+,34-23+.

What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 592.91 g/mol, XLogP of 10.55, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 11330803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).