1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate

C36H64O10 — CID 54392858

IUPAC1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=C(C)COOCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H64O10/c1-8-10-11-12-13-14-15-16-17-18-19-20-23-43-34(40)36(7,9-2)29-35(5,6)33(39)44-25-24-41-31(37)21-22-32(38)42-26-27-45-46-28-30(3)4/h3,8-29H2,1-2,4-7H3
InChIKeyVHWXFBROKGAYBK-UHFFFAOYSA-N
MW656.90 g/mol
LogP8.00
Rot. Bonds30

About 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 54392858) has the molecular formula C36H64O10 and a molecular weight of 656.90 g/mol. Its IUPAC name is 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID54392858
Molecular FormulaC36H64O10
Molecular Weight656.90 g/mol
Exact Mass656.45
IUPAC Name1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=C(C)COOCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C36H64O10/c1-8-10-11-12-13-14-15-16-17-18-19-20-23-43-34(40)36(7,9-2)29-35(5,6)33(39)44-25-24-41-31(37)21-22-32(38)42-26-27-45-46-28-30(3)4/h3,8-29H2,1-2,4-7H3
InChIKeyVHWXFBROKGAYBK-UHFFFAOYSA-N
XLogP8.00
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 54392858) is 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate is C=C(C)COOCCOC(=O)CCC(=O)OCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is VHWXFBROKGAYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O10/c1-8-10-11-12-13-14-15-16-17-18-19-20-23-43-34(40)36(7,9-2)29-35(5,6)33(39)44-25-24-41-31(37)21-22-32(38)42-26-27-45-46-28-30(3)4/h3,8-29H2,1-2,4-7H3.
What are the key properties of 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 656.90 g/mol, XLogP of 8.00, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[4-[2-(2-methylprop-2-enylperoxy)ethoxy]-4-oxobutanoyl]oxyethyl] 5-O-tetradecyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 54392858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).