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

C42H56O3 — CID 143179672

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

2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one (PubChem CID 143179672) has the molecular formula C42H56O3 and a molecular weight of 608.91 g/mol. Its IUPAC name is 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one
• PubChem CID: 143179672
• Molecular Formula: C42H56O3
• Molecular Weight: 608.91 g/mol
• Exact Mass: 608.42
• IUPAC Name: 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one
• SMILES: CCC1=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)C1=O
• InChI: InChI=1S/C42H56O3/c1-12-35-37(41(8,9)27-33(6)39(35)44)26-24-32(5)22-16-20-30(3)18-14-13-17-29(2)19-15-21-31(4)23-25-36-34(7)40(45)38(43)28-42(36,10)11/h13-26,33,38,43H,12,27-28H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
• InChIKey: YPRGGOYSSRVSPL-QQXHRLQXSA-N
• XLogP: 10.57
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.91
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
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 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one?

The IUPAC name of 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one (CID 143179672) is 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one.

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

The canonical SMILES for 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one is CCC1=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)C1=O.

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

The InChIKey is YPRGGOYSSRVSPL-QQXHRLQXSA-N. The full InChI is InChI=1S/C42H56O3/c1-12-35-37(41(8,9)27-33(6)39(35)44)26-24-32(5)22-16-20-30(3)18-14-13-17-29(2)19-15-21-31(4)23-25-36-34(7)40(45)38(43)28-42(36,10)11/h13-26,33,38,43H,12,27-28H2,1-11H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+.

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

2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one has a molecular weight of 608.91 g/mol, XLogP of 10.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,4,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 143179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).