6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one

C41H56O4 — CID 162933317

About 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one

6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 162933317) has the molecular formula C41H56O4 and a molecular weight of 612.90 g/mol. Its IUPAC name is 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 162933317
• Molecular Formula: C41H56O4
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.42
• IUPAC Name: 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: COC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)C(C)(C)O
• InChI: InChI=1S/C41H56O4/c1-30(19-14-21-32(3)22-16-24-34(5)26-28-38(45-11)41(9,10)44)17-12-13-18-31(2)20-15-23-33(4)25-27-36-35(6)39(43)37(42)29-40(36,7)8/h12-28,37-38,42,44H,29H2,1-11H3
• InChIKey: AXNMZTXBDMIOQI-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.90
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 162933317) is 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one is COC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C)C(C)(C)O.

What is the InChIKey of 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is AXNMZTXBDMIOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O4/c1-30(19-14-21-32(3)22-16-24-34(5)26-28-38(45-11)41(9,10)44)17-12-13-18-31(2)20-15-23-33(4)25-27-36-35(6)39(43)37(42)29-40(36,7)8/h12-28,37-38,42,44H,29H2,1-11H3.

What are the key properties of 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one?

6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 612.90 g/mol, XLogP of 9.52, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-3-(24-hydroxy-23-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 162933317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).