4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C40H56O2 — CID 150174318

About 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 150174318) has the molecular formula C40H56O2 and a molecular weight of 568.89 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 150174318
• Molecular Formula: C40H56O2
• Molecular Weight: 568.89 g/mol
• Exact Mass: 568.43
• IUPAC Name: 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• SMILES: CC1=C(/C=C/C(C)=C/C=C(O)/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)CCC1
• InChI: InChI=1S/C40H56O2/c1-29(16-13-17-30(2)20-24-37-34(6)27-35(41)28-40(37,9)10)15-11-12-18-33(5)38(42)25-22-31(3)21-23-36-32(4)19-14-26-39(36,7)8/h11-13,15-18,20-25,35,41-42H,14,19,26-28H2,1-10H3/b12-11+,16-13+,23-21+,24-20+,29-15+,30-17+,31-22+,33-18+,38-25-
• InChIKey: FKBWFXGFQJNPDZ-KPXWFTFJSA-N
• XLogP: 11.46
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 150174318) is 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C(O)/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)CCC1.

What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is FKBWFXGFQJNPDZ-KPXWFTFJSA-N. The full InChI is InChI=1S/C40H56O2/c1-29(16-13-17-30(2)20-24-37-34(6)27-35(41)28-40(37,9)10)15-11-12-18-33(5)38(42)25-22-31(3)21-23-36-32(4)19-14-26-39(36,7)8/h11-13,15-18,20-25,35,41-42H,14,19,26-28H2,1-10H3/b12-11+,16-13+,23-21+,24-20+,29-15+,30-17+,31-22+,33-18+,38-25-.

What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

4-[(1E,3E,5E,7E,9E,11E,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 568.89 g/mol, XLogP of 11.46, 10 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,13Z,15E,17E)-13-hydroxy-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 150174318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).