4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

C41H58O3 — CID 89341248

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol (PubChem CID 89341248) has the molecular formula C41H58O3 and a molecular weight of 598.91 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol.

Molecular Properties

• Compound Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
• PubChem CID: 89341248
• Molecular Formula: C41H58O3
• Molecular Weight: 598.91 g/mol
• Exact Mass: 598.44
• IUPAC Name: 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
• 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/C2=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(C)C1O
• InChI: InChI=1S/C41H58O3/c1-28(18-14-20-30(3)22-24-35-33(6)38(43)32(5)26-40(35,8)9)16-12-13-17-29(2)19-15-21-31(4)23-25-36-34(7)39(44)37(42)27-41(36,10)11/h12-25,32,37-39,42-44H,26-27H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+
• InChIKey: JQEUDOQYHFBJRD-OIRRSCHYSA-N
• XLogP: 9.76
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?

The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol (CID 89341248) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol.

What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?

The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol 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/C2=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(C)C1O.

What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?

The InChIKey is JQEUDOQYHFBJRD-OIRRSCHYSA-N. The full InChI is InChI=1S/C41H58O3/c1-28(18-14-20-30(3)22-24-35-33(6)38(43)32(5)26-40(35,8)9)16-12-13-17-29(2)19-15-21-31(4)23-25-36-34(7)39(44)37(42)27-41(36,10)11/h12-25,32,37-39,42-44H,26-27H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+.

What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol has a molecular weight of 598.91 g/mol, XLogP of 9.76, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-hydroxy-2,4,6,6-tetramethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 89341248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).