2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate

C25H42O12 — CID 89084261

IUPAC2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)CC)(COCCOC(=O)CC)COCCOC(=O)CC
InChIInChI=1S/C25H42O12/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/h5H,1,6-20H2,2-4H3
InChIKeyHDRHDZCJYGTPNY-UHFFFAOYSA-N
MW534.60 g/mol
LogP1.63
Rot. Bonds24

About 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate

2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate (PubChem CID 89084261) has the molecular formula C25H42O12 and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
PubChem CID89084261
Molecular FormulaC25H42O12
Molecular Weight534.60 g/mol
Exact Mass534.27
IUPAC Name2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
SMILESC=CC(=O)OCCOCC(COCCOC(=O)CC)(COCCOC(=O)CC)COCCOC(=O)CC
InChIInChI=1S/C25H42O12/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/h5H,1,6-20H2,2-4H3
InChIKeyHDRHDZCJYGTPNY-UHFFFAOYSA-N
XLogP1.63
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 51.63
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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Related Compounds

2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl propanoate
CID 153320146
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl butanoate
CID 162466321
2-[2-[2-[2-[2-[2-[2,2-bis[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 173016029
2-[2-(2-hydroxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]propoxy]ethyl prop-2-enoate;bis(2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate)
CID 159661893
2-[2,2-bis(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;2-[2-(2-hydroxyethoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 158223909
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906
2-[2-[[2,3-bis(2-prop-2-enoyloxyethoxy)-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-3-(2-prop-2-enoyloxyethoxy)-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 153437131
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
2-[2-(2-hydroxypropoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate
CID 122419849
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl prop-2-enoate
CID 135130326
2-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)-3-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethoxy]ethyl prop-2-enoate
CID 176764617

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate?
The IUPAC name of 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate (CID 89084261) is 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate.
What is the SMILES notation for 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate?
The canonical SMILES for 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate is C=CC(=O)OCCOCC(COCCOC(=O)CC)(COCCOC(=O)CC)COCCOC(=O)CC.
What is the InChIKey of 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate?
The InChIKey is HDRHDZCJYGTPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O12/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/h5H,1,6-20H2,2-4H3.
What are the key properties of 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate?
2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate has a molecular weight of 534.60 g/mol, XLogP of 1.63, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate is sourced from PubChem (CID 89084261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).