4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid

C49H66O8 — CID 59981786

About 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid

4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid (PubChem CID 59981786) has the molecular formula C49H66O8 and a molecular weight of 783.06 g/mol. Its IUPAC name is 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid
• PubChem CID: 59981786
• Molecular Formula: C49H66O8
• Molecular Weight: 783.06 g/mol
• Exact Mass: 782.48
• IUPAC Name: 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid
• 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)CC(OC(=O)CCC(=O)CO)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)O)C1
• InChI: InChI=1S/C49H66O8/c1-34(17-13-19-36(3)21-24-43-38(5)29-41(31-48(43,7)8)56-46(54)27-23-40(51)33-50)15-11-12-16-35(2)18-14-20-37(4)22-25-44-39(6)30-42(32-49(44,9)10)57-47(55)28-26-45(52)53/h11-22,24-25,41-42,50H,23,26-33H2,1-10H3,(H,52,53)/b12-11+,17-13+,18-14+,24-21+,25-22+,34-15+,35-16+,36-19+,37-20+
• InChIKey: SGTASPSDGIFROZ-VUSXYWFESA-N
• XLogP: 10.86
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.06
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid (CID 59981786) is 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid 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)CC(OC(=O)CCC(=O)CO)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)O)C1.

What is the InChIKey of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid?

The InChIKey is SGTASPSDGIFROZ-VUSXYWFESA-N. The full InChI is InChI=1S/C49H66O8/c1-34(17-13-19-36(3)21-24-43-38(5)29-41(31-48(43,7)8)56-46(54)27-23-40(51)33-50)15-11-12-16-35(2)18-14-20-37(4)22-25-44-39(6)30-42(32-49(44,9)10)57-47(55)28-26-45(52)53/h11-22,24-25,41-42,50H,23,26-33H2,1-10H3,(H,52,53)/b12-11+,17-13+,18-14+,24-21+,25-22+,34-15+,35-16+,36-19+,37-20+.

What are the key properties of 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid?

4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid has a molecular weight of 783.06 g/mol, XLogP of 10.86, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(5-hydroxy-4-oxopentanoyl)oxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 59981786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).