[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate

C26H32O13 — CID 89368794

IUPAC[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC=O)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C26H32O13/c1-6-20(28)35-14-25(13-34-19-27,15-36-21(29)7-2)11-33-12-26(16-37-22(30)8-3,17-38-23(31)9-4)18-39-24(32)10-5/h6-10,19H,1-5,11-18H2
InChIKeyLSNDNOAUEZJWFQ-UHFFFAOYSA-N
MW552.53 g/mol
LogP0.79
Rot. Bonds22

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

[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate (PubChem CID 89368794) has the molecular formula C26H32O13 and a molecular weight of 552.53 g/mol. Its IUPAC name is [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
PubChem CID89368794
Molecular FormulaC26H32O13
Molecular Weight552.53 g/mol
Exact Mass552.18
IUPAC Name[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COC=O)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C26H32O13/c1-6-20(28)35-14-25(13-34-19-27,15-36-21(29)7-2)11-33-12-26(16-37-22(30)8-3,17-38-23(31)9-4)18-39-24(32)10-5/h6-10,19H,1-5,11-18H2
InChIKeyLSNDNOAUEZJWFQ-UHFFFAOYSA-N
XLogP0.79
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
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-oxobut-3-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)-3-[2-[2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]ethoxy]ethoxy]propyl] prop-2-enoate
CID 170037263
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
CID 90212421
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[2-but-3-enyl-2-[[3-(ethenoxymethoxy)-2,2-bis(ethenoxymethoxymethyl)propoxy]methyl]hex-5-enyl] prop-2-enoate
CID 22894306
[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-2-[[2-[3-(2-hydroxyethylsulfanyl)propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] 3-(2-hydroxyethylsulfanyl)propanoate
CID 162695056
1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 159664397
[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
3-[3-(3-prop-2-enoyloxypropoxy)-2,2-bis(3-prop-2-enoyloxypropoxymethyl)propoxy]propyl prop-2-enoate
CID 123594906

Frequently Asked Questions

What is the IUPAC name of [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The IUPAC name of [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate (CID 89368794) is [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate.
What is the SMILES notation for [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The canonical SMILES for [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate is C=CC(=O)OCC(COC=O)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The InChIKey is LSNDNOAUEZJWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O13/c1-6-20(28)35-14-25(13-34-19-27,15-36-21(29)7-2)11-33-12-26(16-37-22(30)8-3,17-38-23(31)9-4)18-39-24(32)10-5/h6-10,19H,1-5,11-18H2.
What are the key properties of [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate has a molecular weight of 552.53 g/mol, XLogP of 0.79, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate is sourced from PubChem (CID 89368794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).