2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate

C25H36O12 — CID 22956380

IUPAC2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C25H36O12/c1-5-21(26)34-13-9-30-17-25(18-31-10-14-35-22(27)6-2,19-32-11-15-36-23(28)7-3)20-33-12-16-37-24(29)8-4/h5-8H,1-4,9-20H2
InChIKeyPIRSOMYARCSJDI-UHFFFAOYSA-N
MW528.55 g/mol
LogP0.96
Rot. Bonds24

About 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate

2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate (PubChem CID 22956380) has the molecular formula C25H36O12 and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
PubChem CID22956380
Molecular FormulaC25H36O12
Molecular Weight528.55 g/mol
Exact Mass528.22
IUPAC Name2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C25H36O12/c1-5-21(26)34-13-9-30-17-25(18-31-10-14-35-22(27)6-2,19-32-11-15-36-23(28)7-3)20-33-12-16-37-24(29)8-4/h5-8H,1-4,9-20H2
InChIKeyPIRSOMYARCSJDI-UHFFFAOYSA-N
XLogP0.96
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate (CID 22956380) is 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate is C=CC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C.
What is the InChIKey of 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate?
The InChIKey is PIRSOMYARCSJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O12/c1-5-21(26)34-13-9-30-17-25(18-31-10-14-35-22(27)6-2,19-32-11-15-36-23(28)7-3)20-33-12-16-37-24(29)8-4/h5-8H,1-4,9-20H2.
What are the key properties of 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate?
2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate has a molecular weight of 528.55 g/mol, XLogP of 0.96, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate is sourced from PubChem (CID 22956380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).