[4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate

C39H62O5 — CID 146478351

About [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate

[4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate (PubChem CID 146478351) has the molecular formula C39H62O5 and a molecular weight of 610.92 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate
• PubChem CID: 146478351
• Molecular Formula: C39H62O5
• Molecular Weight: 610.92 g/mol
• Exact Mass: 610.46
• IUPAC Name: [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)CCc1c(C)c(OC(=O)C(C)(C)C)c(C)c(C)c1OC(=O)C(C)(C)C
• InChI: InChI=1S/C39H62O5/c1-26(2)18-15-19-27(3)20-16-21-28(4)22-17-24-39(14,42)25-23-32-31(7)33(43-35(40)37(8,9)10)29(5)30(6)34(32)44-36(41)38(11,12)13/h18,20,22,42H,15-17,19,21,23-25H2,1-14H3/b27-20+,28-22+
• InChIKey: KBQKULBOAFPVGB-YVKFHLKJSA-N
• XLogP: 10.40
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.92
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate (CID 146478351) is [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)CCc1c(C)c(OC(=O)C(C)(C)C)c(C)c(C)c1OC(=O)C(C)(C)C.

What is the InChIKey of [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate?

The InChIKey is KBQKULBOAFPVGB-YVKFHLKJSA-N. The full InChI is InChI=1S/C39H62O5/c1-26(2)18-15-19-27(3)20-16-21-28(4)22-17-24-39(14,42)25-23-32-31(7)33(43-35(40)37(8,9)10)29(5)30(6)34(32)44-36(41)38(11,12)13/h18,20,22,42H,15-17,19,21,23-25H2,1-14H3/b27-20+,28-22+.

What are the key properties of [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate?

[4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate has a molecular weight of 610.92 g/mol, XLogP of 10.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146478351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).