methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate

C28H36O12 — CID 118359991

IUPACmethyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
SMILESC=CCOCC(COCC(COC(=O)C=C)(COC(=O)C=C)C(=C)C(=O)OC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C28H36O12/c1-8-13-35-14-27(16-37-22(29)9-2,17-38-23(30)10-3)15-36-18-28(19-39-24(31)11-4,20-40-25(32)12-5)21(6)26(33)34-7/h8-12H,1-6,13-20H2,7H3
InChIKeyXYIAGUGBEMSZPH-UHFFFAOYSA-N
MW564.58 g/mol
LogP1.82
Rot. Bonds22

About methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate

methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate (PubChem CID 118359991) has the molecular formula C28H36O12 and a molecular weight of 564.58 g/mol. Its IUPAC name is methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
PubChem CID118359991
Molecular FormulaC28H36O12
Molecular Weight564.58 g/mol
Exact Mass564.22
IUPAC Namemethyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
SMILESC=CCOCC(COCC(COC(=O)C=C)(COC(=O)C=C)C(=C)C(=O)OC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C28H36O12/c1-8-13-35-14-27(16-37-22(29)9-2,17-38-23(30)10-3)15-36-18-28(19-39-24(31)11-4,20-40-25(32)12-5)21(6)26(33)34-7/h8-12H,1-6,13-20H2,7H3
InChIKeyXYIAGUGBEMSZPH-UHFFFAOYSA-N
XLogP1.82
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 51.82
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate with MolForge

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Related Compounds

dimethyl 2,4-dimethylidene-3-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-3-(prop-2-enoyloxymethyl)pentanedioate
CID 90243979
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[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
[2-[[[[dimethyl-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 59031923
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
[2,2-bis(prop-2-enoyloxymethyl)-3-[2-(prop-2-enoyloxymethyl)-3-(3-trimethoxysilylpropylcarbamoyloxy)-2-(3-trimethoxysilylpropylcarbamoyloxymethyl)propoxy]propyl] prop-2-enoate
CID 154506639
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-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
CID 58113025
[2-[[2-(methoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 146342682
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?
The IUPAC name of methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate (CID 118359991) is methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate.
What is the SMILES notation for methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?
The canonical SMILES for methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate is C=CCOCC(COCC(COC(=O)C=C)(COC(=O)C=C)C(=C)C(=O)OC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?
The InChIKey is XYIAGUGBEMSZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O12/c1-8-13-35-14-27(16-37-22(29)9-2,17-38-23(30)10-3)15-36-18-28(19-39-24(31)11-4,20-40-25(32)12-5)21(6)26(33)34-7/h8-12H,1-6,13-20H2,7H3.
What are the key properties of methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate?
methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate has a molecular weight of 564.58 g/mol, XLogP of 1.82, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-3-[[2-(prop-2-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate is sourced from PubChem (CID 118359991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).