1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate

C35H62O10 — CID 20693485

IUPAC1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESC=C(C)COOCCOC(=O)CCC(=C)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C35H62O10/c1-9-11-12-13-14-15-16-17-18-19-22-40-33(38)35(8,10-2)28-34(6,7)32(37)41-24-26-43-45-30(5)20-21-31(36)39-23-25-42-44-27-29(3)4/h3,5,9-28H2,1-2,4,6-8H3
InChIKeyWLEKRGPMTRGZHI-UHFFFAOYSA-N
MW642.87 g/mol
LogP8.14
Rot. Bonds30

About 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 20693485) has the molecular formula C35H62O10 and a molecular weight of 642.87 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID20693485
Molecular FormulaC35H62O10
Molecular Weight642.87 g/mol
Exact Mass642.43
IUPAC Name1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESC=C(C)COOCCOC(=O)CCC(=C)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C35H62O10/c1-9-11-12-13-14-15-16-17-18-19-22-40-33(38)35(8,10-2)28-34(6,7)32(37)41-24-26-43-45-30(5)20-21-31(36)39-23-25-42-44-27-29(3)4/h3,5,9-28H2,1-2,4,6-8H3
InChIKeyWLEKRGPMTRGZHI-UHFFFAOYSA-N
XLogP8.14
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.87
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 20693485) is 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate is C=C(C)COOCCOC(=O)CCC(=C)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is WLEKRGPMTRGZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O10/c1-9-11-12-13-14-15-16-17-18-19-22-40-33(38)35(8,10-2)28-34(6,7)32(37)41-24-26-43-45-30(5)20-21-31(36)39-23-25-42-44-27-29(3)4/h3,5,9-28H2,1-2,4,6-8H3.
What are the key properties of 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 642.87 g/mol, XLogP of 8.14, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-[2-[5-[2-(2-methylprop-2-enylperoxy)ethoxy]-5-oxopent-1-en-2-yl]peroxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 20693485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).