2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate

C34H48O14 — CID 161238542

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCCCOC(=O)C=C.C=CC(=O)OCCOC(=O)C=C
InChIInChI=1S/C15H20O6.C10H14O4.C8H10O4.CH4/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-9(11)13-7-5-6-8-14-10(12)4-2;1-3-7(9)11-5-6-12-8(10)4-2;/h5-7H,1-3,8-11H2,4H3;3-4H,1-2,5-8H2;3-4H,1-2,5-6H2;1H4
InChIKeyUZRQWAILVFVVCX-UHFFFAOYSA-N
MW680.74 g/mol
LogP3.88
Rot. Bonds22

About 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate (PubChem CID 161238542) has the molecular formula C34H48O14 and a molecular weight of 680.74 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
PubChem CID161238542
Molecular FormulaC34H48O14
Molecular Weight680.74 g/mol
Exact Mass680.30
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
SMILESC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCCCOC(=O)C=C.C=CC(=O)OCCOC(=O)C=C
InChIInChI=1S/C15H20O6.C10H14O4.C8H10O4.CH4/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-9(11)13-7-5-6-8-14-10(12)4-2;1-3-7(9)11-5-6-12-8(10)4-2;/h5-7H,1-3,8-11H2,4H3;3-4H,1-2,5-8H2;3-4H,1-2,5-6H2;1H4
InChIKeyUZRQWAILVFVVCX-UHFFFAOYSA-N
XLogP3.88
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-[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-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(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
CID 170682315
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
[2-ethyl-5-methylperoxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 121324124
2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
CID 160979540
pentatriacontyl prop-2-enoate
CID 141309454
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate (CID 161238542) is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate is C.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCCCCOC(=O)C=C.C=CC(=O)OCCOC(=O)C=C.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate?
The InChIKey is UZRQWAILVFVVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6.C10H14O4.C8H10O4.CH4/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-3-9(11)13-7-5-6-8-14-10(12)4-2;1-3-7(9)11-5-6-12-8(10)4-2;/h5-7H,1-3,8-11H2,4H3;3-4H,1-2,5-8H2;3-4H,1-2,5-6H2;1H4.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate?
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate has a molecular weight of 680.74 g/mol, XLogP of 3.88, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate is sourced from PubChem (CID 161238542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).