2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene

C96H164O17 — CID 161219758

IUPAC2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene
SMILESC=C(C)C(=O)OCC(O)CC.C=C(C)C(=O)OCCC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(O)CC.C=CC(=O)OCCC.CC.CC.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.Cc1ccc(C)cc1.Cc1ccc(O)cc1.Cc1cccc(C)c1.Cc1ccccc1
InChIInChI=1S/C15H20O6.C8H14O3.2C8H10.C7H12O3.C7H12O2.C7H8O.C7H8.C6H10O2.2C5H12.C4H10.C3H8.3C2H6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-4-7(9)5-11-8(10)6(2)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-3-6(8)5-10-7(9)4-2;1-4-5-9-7(8)6(2)3;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-3-5-8-6(7)4-2;1-5(2,3)4;1-4-5(2)3;1-4(2)3;1-3-2;3*1-2/h5-7H,1-3,8-11H2,4H3;7,9H,2,4-5H2,1,3H3;2*3-6H,1-2H3;4,6,8H,2-3,5H2,1H3;2,4-5H2,1,3H3;2-5,8H,1H3;2-6H,1H3;4H,2-3,5H2,1H3;1-4H3;5H,4H2,1-3H3;4H,1-3H3;3H2,1-2H3;3*1-2H3
InChIKeyUXISCLBKFGFIJF-UHFFFAOYSA-N
MW1590.35 g/mol
LogP24.14
Rot. Bonds25

About 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene

2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene (PubChem CID 161219758) has the molecular formula C96H164O17 and a molecular weight of 1590.35 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene
PubChem CID161219758
Molecular FormulaC96H164O17
Molecular Weight1590.35 g/mol
Exact Mass1589.20
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene
SMILESC=C(C)C(=O)OCC(O)CC.C=C(C)C(=O)OCCC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(O)CC.C=CC(=O)OCCC.CC.CC.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.Cc1ccc(C)cc1.Cc1ccc(O)cc1.Cc1cccc(C)c1.Cc1ccccc1
InChIInChI=1S/C15H20O6.C8H14O3.2C8H10.C7H12O3.C7H12O2.C7H8O.C7H8.C6H10O2.2C5H12.C4H10.C3H8.3C2H6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-4-7(9)5-11-8(10)6(2)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-3-6(8)5-10-7(9)4-2;1-4-5-9-7(8)6(2)3;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-3-5-8-6(7)4-2;1-5(2,3)4;1-4-5(2)3;1-4(2)3;1-3-2;3*1-2/h5-7H,1-3,8-11H2,4H3;7,9H,2,4-5H2,1,3H3;2*3-6H,1-2H3;4,6,8H,2-3,5H2,1H3;2,4-5H2,1,3H3;2-5,8H,1H3;2-6H,1H3;4H,2-3,5H2,1H3;1-4H3;5H,4H2,1-3H3;4H,1-3H3;3H2,1-2H3;3*1-2H3
InChIKeyUXISCLBKFGFIJF-UHFFFAOYSA-N
XLogP24.14
TPSA244.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.35
LogP ≤ 524.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene (CID 161219758) is 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene is C=C(C)C(=O)OCC(O)CC.C=C(C)C(=O)OCCC.C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.C=CC(=O)OCC(O)CC.C=CC(=O)OCCC.CC.CC.CC.CC(C)(C)C.CC(C)C.CCC.CCC(C)C.Cc1ccc(C)cc1.Cc1ccc(O)cc1.Cc1cccc(C)c1.Cc1ccccc1.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene?
The InChIKey is UXISCLBKFGFIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6.C8H14O3.2C8H10.C7H12O3.C7H12O2.C7H8O.C7H8.C6H10O2.2C5H12.C4H10.C3H8.3C2H6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3;1-4-7(9)5-11-8(10)6(2)3;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-3-6(8)5-10-7(9)4-2;1-4-5-9-7(8)6(2)3;1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-3-5-8-6(7)4-2;1-5(2,3)4;1-4-5(2)3;1-4(2)3;1-3-2;3*1-2/h5-7H,1-3,8-11H2,4H3;7,9H,2,4-5H2,1,3H3;2*3-6H,1-2H3;4,6,8H,2-3,5H2,1H3;2,4-5H2,1,3H3;2-5,8H,1H3;2-6H,1H3;4H,2-3,5H2,1H3;1-4H3;5H,4H2,1-3H3;4H,1-3H3;3H2,1-2H3;3*1-2H3.
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene?
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene has a molecular weight of 1590.35 g/mol, XLogP of 24.14, 25 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;2,2-dimethylpropane;ethane;2-hydroxybutyl 2-methylprop-2-enoate;2-hydroxybutyl prop-2-enoate;2-methylbutane;4-methylphenol;2-methylpropane;propane;propyl 2-methylprop-2-enoate;propyl prop-2-enoate;toluene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 161219758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).