4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid

C49H66O7 — CID 59304149

About 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid

4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid (PubChem CID 59304149) has the molecular formula C49H66O7 and a molecular weight of 767.06 g/mol. Its IUPAC name is 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid
• PubChem CID: 59304149
• Molecular Formula: C49H66O7
• Molecular Weight: 767.06 g/mol
• Exact Mass: 766.48
• IUPAC Name: 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid
• SMILES: CC(=O)CCC(=O)OC1CC(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)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)C1
• InChI: InChI=1S/C49H66O7/c1-34(20-16-21-35(2)23-25-44-39(6)31-42(33-49(44,10)11)56-47(54)28-26-45(51)52)17-12-13-18-36(3)29-37(4)19-14-15-22-43-38(5)30-41(32-48(43,8)9)55-46(53)27-24-40(7)50/h12-23,25,29,41-42H,24,26-28,30-33H2,1-11H3,(H,51,52)/b13-12+,19-14+,20-16+,22-15+,25-23+,34-17+,35-21+,36-18+,37-29+
• InChIKey: BSCOYTQIACOIEF-ONKSSHGPSA-N
• XLogP: 11.88
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.06
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid?

The IUPAC name of 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid (CID 59304149) is 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid.

What is the SMILES notation for 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid?

The canonical SMILES for 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid is CC(=O)CCC(=O)OC1CC(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)CC(OC(=O)CCC(=O)O)CC2(C)C)C(C)(C)C1.

What is the InChIKey of 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid?

The InChIKey is BSCOYTQIACOIEF-ONKSSHGPSA-N. The full InChI is InChI=1S/C49H66O7/c1-34(20-16-21-35(2)23-25-44-39(6)31-42(33-49(44,10)11)56-47(54)28-26-45(51)52)17-12-13-18-36(3)29-37(4)19-14-15-22-43-38(5)30-41(32-48(43,8)9)55-46(53)27-24-40(7)50/h12-23,25,29,41-42H,24,26-28,30-33H2,1-11H3,(H,51,52)/b13-12+,19-14+,20-16+,22-15+,25-23+,34-17+,35-21+,36-18+,37-29+.

What are the key properties of 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid?

4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid has a molecular weight of 767.06 g/mol, XLogP of 11.88, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,14-tetramethyl-18-[2,6,6-trimethyl-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoic acid is sourced from PubChem (CID 59304149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).