2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate

C21H32O9 — CID 118259029

IUPAC2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
SMILESC=CC(=C)OCCOCC(CO)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C21H32O9/c1-5-18(4)28-11-8-25-15-21(14-22,16-26-9-12-29-19(23)6-2)17-27-10-13-30-20(24)7-3/h5-7,22H,1-4,8-17H2
InChIKeyNBUYIVNNSNXIEI-UHFFFAOYSA-N
MW428.48 g/mol
LogP1.19
Rot. Bonds20

About 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate

2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate (PubChem CID 118259029) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
PubChem CID118259029
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate
SMILESC=CC(=C)OCCOCC(CO)(COCCOC(=O)C=C)COCCOC(=O)C=C
InChIInChI=1S/C21H32O9/c1-5-18(4)28-11-8-25-15-21(14-22,16-26-9-12-29-19(23)6-2)17-27-10-13-30-20(24)7-3/h5-7,22H,1-4,8-17H2
InChIKeyNBUYIVNNSNXIEI-UHFFFAOYSA-N
XLogP1.19
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[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-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxyethyl prop-2-enoate
CID 91411102
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
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
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-[[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-[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-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
CID 89084261
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906
[2,2-bis(prop-2-enoyloxymethyl)-3-[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]propyl] 6-prop-2-enoyloxyhexanoate;2-[2-(hydroxymethyl)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]propoxy]ethyl 2-methylprop-2-enoate;[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl] 6-prop-2-enoyloxyhexanoate
CID 158837817
2-(3-hydroxypropoxy)ethyl prop-2-enoate
CID 59345604

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate (CID 118259029) is 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate is C=CC(=C)OCCOCC(CO)(COCCOC(=O)C=C)COCCOC(=O)C=C.
What is the InChIKey of 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
The InChIKey is NBUYIVNNSNXIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O9/c1-5-18(4)28-11-8-25-15-21(14-22,16-26-9-12-29-19(23)6-2)17-27-10-13-30-20(24)7-3/h5-7,22H,1-4,8-17H2.
What are the key properties of 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate?
2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate has a molecular weight of 428.48 g/mol, XLogP of 1.19, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-buta-1,3-dien-2-yloxyethoxymethyl)-2-(hydroxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate is sourced from PubChem (CID 118259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).