[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate

C28H38O13 — CID 56843047

IUPAC[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CC)COC(=O)CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C28H38O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-10H,1-4,11-20H2,5-6H3
InChIKeyMIDGZIQKROAOKE-UHFFFAOYSA-N
MW582.60 g/mol
LogP1.80
Rot. Bonds22

About [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate

[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate (PubChem CID 56843047) has the molecular formula C28H38O13 and a molecular weight of 582.60 g/mol. Its IUPAC name is [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate.

Molecular Properties

Compound Name[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate
PubChem CID56843047
Molecular FormulaC28H38O13
Molecular Weight582.60 g/mol
Exact Mass582.23
IUPAC Name[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CC)COC(=O)CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C28H38O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-10H,1-4,11-20H2,5-6H3
InChIKeyMIDGZIQKROAOKE-UHFFFAOYSA-N
XLogP1.80
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate?
The IUPAC name of [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate (CID 56843047) is [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate.
What is the SMILES notation for [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate?
The canonical SMILES for [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)CC)COC(=O)CC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate?
The InChIKey is MIDGZIQKROAOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O13/c1-7-21(29)36-15-27(16-37-22(30)8-2,17-38-23(31)9-3)13-35-14-28(18-39-24(32)10-4,19-40-25(33)11-5)20-41-26(34)12-6/h7-10H,1-4,11-20H2,5-6H3.
What are the key properties of [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate?
[2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate has a molecular weight of 582.60 g/mol, XLogP of 1.80, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propanoyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] propanoate is sourced from PubChem (CID 56843047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).