1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate

C36H50O8 — CID 170185282

IUPAC1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
SMILESCC(CCC(=O)Oc1ccccc1)C(=O)OCCCCCCCCCCCCOC(=O)C(C)CCC(=O)Oc1ccccc1
InChIInChI=1S/C36H50O8/c1-29(23-25-33(37)43-31-19-13-11-14-20-31)35(39)41-27-17-9-7-5-3-4-6-8-10-18-28-42-36(40)30(2)24-26-34(38)44-32-21-15-12-16-22-32/h11-16,19-22,29-30H,3-10,17-18,23-28H2,1-2H3
InChIKeyDBZFXDKWSFVWEY-UHFFFAOYSA-N
MW610.79 g/mol
LogP8.02
Rot. Bonds23

About 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate

1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate (PubChem CID 170185282) has the molecular formula C36H50O8 and a molecular weight of 610.79 g/mol. Its IUPAC name is 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate.

Molecular Properties

Compound Name1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
PubChem CID170185282
Molecular FormulaC36H50O8
Molecular Weight610.79 g/mol
Exact Mass610.35
IUPAC Name1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
SMILESCC(CCC(=O)Oc1ccccc1)C(=O)OCCCCCCCCCCCCOC(=O)C(C)CCC(=O)Oc1ccccc1
InChIInChI=1S/C36H50O8/c1-29(23-25-33(37)43-31-19-13-11-14-20-31)35(39)41-27-17-9-7-5-3-4-6-8-10-18-28-42-36(40)30(2)24-26-34(38)44-32-21-15-12-16-22-32/h11-16,19-22,29-30H,3-10,17-18,23-28H2,1-2H3
InChIKeyDBZFXDKWSFVWEY-UHFFFAOYSA-N
XLogP8.02
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate?
The IUPAC name of 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate (CID 170185282) is 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate.
What is the SMILES notation for 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate?
The canonical SMILES for 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate is CC(CCC(=O)Oc1ccccc1)C(=O)OCCCCCCCCCCCCOC(=O)C(C)CCC(=O)Oc1ccccc1.
What is the InChIKey of 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate?
The InChIKey is DBZFXDKWSFVWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O8/c1-29(23-25-33(37)43-31-19-13-11-14-20-31)35(39)41-27-17-9-7-5-3-4-6-8-10-18-28-42-36(40)30(2)24-26-34(38)44-32-21-15-12-16-22-32/h11-16,19-22,29-30H,3-10,17-18,23-28H2,1-2H3.
What are the key properties of 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate?
1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate has a molecular weight of 610.79 g/mol, XLogP of 8.02, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate is sourced from PubChem (CID 170185282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).