5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate

C21H36O8 — CID 54340414

IUPAC5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate
SMILESC=CCOOCCOC(=O)CCCC(=O)OCCOC(=O)C(C)CC(C)(C)CC
InChIInChI=1S/C21H36O8/c1-6-11-28-29-15-14-26-19(23)10-8-9-18(22)25-12-13-27-20(24)17(3)16-21(4,5)7-2/h6,17H,1,7-16H2,2-5H3
InChIKeyTYNPITHBSAXAGO-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.38
Rot. Bonds17

About 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate

5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate (PubChem CID 54340414) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate
PubChem CID54340414
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate
SMILESC=CCOOCCOC(=O)CCCC(=O)OCCOC(=O)C(C)CC(C)(C)CC
InChIInChI=1S/C21H36O8/c1-6-11-28-29-15-14-26-19(23)10-8-9-18(22)25-12-13-27-20(24)17(3)16-21(4,5)7-2/h6,17H,1,7-16H2,2-5H3
InChIKeyTYNPITHBSAXAGO-UHFFFAOYSA-N
XLogP3.38
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate?
The IUPAC name of 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate (CID 54340414) is 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate.
What is the SMILES notation for 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate?
The canonical SMILES for 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate is C=CCOOCCOC(=O)CCCC(=O)OCCOC(=O)C(C)CC(C)(C)CC.
What is the InChIKey of 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate?
The InChIKey is TYNPITHBSAXAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O8/c1-6-11-28-29-15-14-26-19(23)10-8-9-18(22)25-12-13-27-20(24)17(3)16-21(4,5)7-2/h6,17H,1,7-16H2,2-5H3.
What are the key properties of 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate?
5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate has a molecular weight of 416.51 g/mol, XLogP of 3.38, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-prop-2-enylperoxyethyl) 1-O-[2-(2,4,4-trimethylhexanoyloxy)ethyl] pentanedioate is sourced from PubChem (CID 54340414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).