3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one

C42H56O2 — CID 89066682

About 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one (PubChem CID 89066682) has the molecular formula C42H56O2 and a molecular weight of 592.91 g/mol. Its IUPAC name is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
• PubChem CID: 89066682
• Molecular Formula: C42H56O2
• Molecular Weight: 592.91 g/mol
• Exact Mass: 592.43
• IUPAC Name: 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one
• SMILES: C=C1C(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)C(=O)C(C)CC2(C)C)C(C)(C)CC1O
• InChI: InChI=1S/C42H56O2/c1-29(19-15-21-31(3)23-25-37-34(6)35(7)39(43)28-42(37,11)12)17-13-14-18-30(2)20-16-22-32(4)24-26-38-36(8)40(44)33(5)27-41(38,9)10/h13-26,33,39,43H,7,27-28H2,1-6,8-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
• InChIKey: PZEASSBGQCNYDM-QQXHRLQXSA-N
• XLogP: 11.17
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The IUPAC name of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one (CID 89066682) is 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The canonical SMILES for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one is C=C1C(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)C(=O)C(C)CC2(C)C)C(C)(C)CC1O.

What is the InChIKey of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

The InChIKey is PZEASSBGQCNYDM-QQXHRLQXSA-N. The full InChI is InChI=1S/C42H56O2/c1-29(19-15-21-31(3)23-25-37-34(6)35(7)39(43)28-42(37,11)12)17-13-14-18-30(2)20-16-22-32(4)24-26-38-36(8)40(44)33(5)27-41(38,9)10/h13-26,33,39,43H,7,27-28H2,1-6,8-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+.

What are the key properties of 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one?

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one has a molecular weight of 592.91 g/mol, XLogP of 11.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-methylidenecyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4,6-tetramethylcyclohex-2-en-1-one is sourced from PubChem (CID 89066682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).