[3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate

C17H20O12 — CID 22116748

IUPAC[3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate
SMILESC=COC(=O)OCC(COC(=O)OC=C)(COC(=O)OC=C)COC(=O)OC=C
InChIInChI=1S/C17H20O12/c1-5-22-13(18)26-9-17(10-27-14(19)23-6-2,11-28-15(20)24-7-3)12-29-16(21)25-8-4/h5-8H,1-4,9-12H2
InChIKeyHYEVAOGMPJZMHM-UHFFFAOYSA-N
MW416.34 g/mol
LogP3.16
Rot. Bonds12

About [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate

[3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate (PubChem CID 22116748) has the molecular formula C17H20O12 and a molecular weight of 416.34 g/mol. Its IUPAC name is [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate.

Molecular Properties

Compound Name[3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate
PubChem CID22116748
Molecular FormulaC17H20O12
Molecular Weight416.34 g/mol
Exact Mass416.10
IUPAC Name[3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate
SMILESC=COC(=O)OCC(COC(=O)OC=C)(COC(=O)OC=C)COC(=O)OC=C
InChIInChI=1S/C17H20O12/c1-5-22-13(18)26-9-17(10-27-14(19)23-6-2,11-28-15(20)24-7-3)12-29-16(21)25-8-4/h5-8H,1-4,9-12H2
InChIKeyHYEVAOGMPJZMHM-UHFFFAOYSA-N
XLogP3.16
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate?
The IUPAC name of [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate (CID 22116748) is [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate.
What is the SMILES notation for [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate?
The canonical SMILES for [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate is C=COC(=O)OCC(COC(=O)OC=C)(COC(=O)OC=C)COC(=O)OC=C.
What is the InChIKey of [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate?
The InChIKey is HYEVAOGMPJZMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O12/c1-5-22-13(18)26-9-17(10-27-14(19)23-6-2,11-28-15(20)24-7-3)12-29-16(21)25-8-4/h5-8H,1-4,9-12H2.
What are the key properties of [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate?
[3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate has a molecular weight of 416.34 g/mol, XLogP of 3.16, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenoxycarbonyloxy-2,2-bis(ethenoxycarbonyloxymethyl)propyl] ethenyl carbonate is sourced from PubChem (CID 22116748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).