2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate

C26H36O9 — CID 174897902

IUPAC2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C18H26O6.C8H10O3/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-5(2)7(9)11-8(10)6(3)4/h2,4,6,8-11H2,1,3,5,7H3;1,3H2,2,4H3
InChIKeyBHFZSZFPMFZWHB-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.95
Rot. Bonds12

About 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate

2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate (PubChem CID 174897902) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
PubChem CID174897902
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C18H26O6.C8H10O3/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-5(2)7(9)11-8(10)6(3)4/h2,4,6,8-11H2,1,3,5,7H3;1,3H2,2,4H3
InChIKeyBHFZSZFPMFZWHB-UHFFFAOYSA-N
XLogP3.95
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
CID 87662194
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate
CID 91932556
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
[2-(ethylcarbamoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 134452927
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
CID 67914765
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
[2,4,4-trimethyl-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 174553276
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 155101057

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The IUPAC name of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate (CID 174897902) is 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C(=C)C.C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
The InChIKey is BHFZSZFPMFZWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6.C8H10O3/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-5(2)7(9)11-8(10)6(3)4/h2,4,6,8-11H2,1,3,5,7H3;1,3H2,2,4H3.
What are the key properties of 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate?
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate has a molecular weight of 492.57 g/mol, XLogP of 3.95, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate is sourced from PubChem (CID 174897902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).