[3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate

C21H28O8 — CID 54540252

IUPAC[3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate
SMILESCC=CC(=O)OCC(COC(=O)C=CC)(COC(=O)C=CC)COC(=O)C=CC
InChIInChI=1S/C21H28O8/c1-5-9-17(22)26-13-21(14-27-18(23)10-6-2,15-28-19(24)11-7-3)16-29-20(25)12-8-4/h5-12H,13-16H2,1-4H3
InChIKeyZCQYHKYUSARBOB-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.45
Rot. Bonds12

About [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate

[3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate (PubChem CID 54540252) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate.

Molecular Properties

Compound Name[3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate
PubChem CID54540252
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate
SMILESCC=CC(=O)OCC(COC(=O)C=CC)(COC(=O)C=CC)COC(=O)C=CC
InChIInChI=1S/C21H28O8/c1-5-9-17(22)26-13-21(14-27-18(23)10-6-2,15-28-19(24)11-7-3)16-29-20(25)12-8-4/h5-12H,13-16H2,1-4H3
InChIKeyZCQYHKYUSARBOB-UHFFFAOYSA-N
XLogP2.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate?
The IUPAC name of [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate (CID 54540252) is [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate.
What is the SMILES notation for [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate?
The canonical SMILES for [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate is CC=CC(=O)OCC(COC(=O)C=CC)(COC(=O)C=CC)COC(=O)C=CC.
What is the InChIKey of [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate?
The InChIKey is ZCQYHKYUSARBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O8/c1-5-9-17(22)26-13-21(14-27-18(23)10-6-2,15-28-19(24)11-7-3)16-29-20(25)12-8-4/h5-12H,13-16H2,1-4H3.
What are the key properties of [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate?
[3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 2.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-but-2-enoyloxy-2,2-bis(but-2-enoyloxymethyl)propyl] but-2-enoate is sourced from PubChem (CID 54540252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).