[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate

C58H92O18 — CID 157262630

IUPAC[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC1(C)COC(C(C)(CCC)COC(=O)C(=C)C)OC1.C=CC(=O)OCC1(CC)COC(C(C)(CC)COC(=O)C(=C)C)OC1.C=CC(=O)OCC1(CC)COC(C(C)(CCC)COC(=O)C(=C)C)OC1
InChIInChI=1S/C20H32O6.2C19H30O6/c1-7-10-19(6,11-24-17(22)15(4)5)18-25-13-20(9-3,14-26-18)12-23-16(21)8-2;1-7-9-19(6,13-23-16(21)14(3)4)17-24-11-18(5,12-25-17)10-22-15(20)8-2;1-7-15(20)22-11-19(9-3)12-24-17(25-13-19)18(6,8-2)10-23-16(21)14(4)5/h8,18H,2,4,7,9-14H2,1,3,5-6H3;8,17H,2-3,7,9-13H2,1,4-6H3;7,17H,1,4,8-13H2,2-3,5-6H3
InChIKeyAXQDXTWDZPABFT-UHFFFAOYSA-N
MW1077.36 g/mol
LogP9.45
Rot. Bonds28

About [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate

[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate (PubChem CID 157262630) has the molecular formula C58H92O18 and a molecular weight of 1077.36 g/mol. Its IUPAC name is [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate
PubChem CID157262630
Molecular FormulaC58H92O18
Molecular Weight1077.36 g/mol
Exact Mass1076.63
IUPAC Name[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCC1(C)COC(C(C)(CCC)COC(=O)C(=C)C)OC1.C=CC(=O)OCC1(CC)COC(C(C)(CC)COC(=O)C(=C)C)OC1.C=CC(=O)OCC1(CC)COC(C(C)(CCC)COC(=O)C(=C)C)OC1
InChIInChI=1S/C20H32O6.2C19H30O6/c1-7-10-19(6,11-24-17(22)15(4)5)18-25-13-20(9-3,14-26-18)12-23-16(21)8-2;1-7-9-19(6,13-23-16(21)14(3)4)17-24-11-18(5,12-25-17)10-22-15(20)8-2;1-7-15(20)22-11-19(9-3)12-24-17(25-13-19)18(6,8-2)10-23-16(21)14(4)5/h8,18H,2,4,7,9-14H2,1,3,5-6H3;8,17H,2-3,7,9-13H2,1,4-6H3;7,17H,1,4,8-13H2,2-3,5-6H3
InChIKeyAXQDXTWDZPABFT-UHFFFAOYSA-N
XLogP9.45
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.36
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[5-ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
CID 139783066
[2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate
CID 166701882
(2-heptyl-5-methyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 102103524
[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate
CID 23534044
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
(3-ethyl-2-methyloxetan-3-yl) 2-methylprop-2-enoate;(3-ethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 158356798
(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 165000927
(2-ethyl-3-prop-2-enoyloxyoxiran-2-yl)methyl 2-methylprop-2-enoate
CID 141208157
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
(2-prop-2-enoyloxyoxiran-2-yl)methyl 2-methylprop-2-enoate
CID 141129170

Frequently Asked Questions

What is the IUPAC name of [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate (CID 157262630) is [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate is C=CC(=O)OCC1(C)COC(C(C)(CCC)COC(=O)C(=C)C)OC1.C=CC(=O)OCC1(CC)COC(C(C)(CC)COC(=O)C(=C)C)OC1.C=CC(=O)OCC1(CC)COC(C(C)(CCC)COC(=O)C(=C)C)OC1.
What is the InChIKey of [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate?
The InChIKey is AXQDXTWDZPABFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6.2C19H30O6/c1-7-10-19(6,11-24-17(22)15(4)5)18-25-13-20(9-3,14-26-18)12-23-16(21)8-2;1-7-9-19(6,13-23-16(21)14(3)4)17-24-11-18(5,12-25-17)10-22-15(20)8-2;1-7-15(20)22-11-19(9-3)12-24-17(25-13-19)18(6,8-2)10-23-16(21)14(4)5/h8,18H,2,4,7,9-14H2,1,3,5-6H3;8,17H,2-3,7,9-13H2,1,4-6H3;7,17H,1,4,8-13H2,2-3,5-6H3.
What are the key properties of [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate?
[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate has a molecular weight of 1077.36 g/mol, XLogP of 9.45, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylbutyl] 2-methylprop-2-enoate;[2-[5-ethyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]-2-methylpentyl] 2-methylprop-2-enoate;[2-methyl-2-[5-methyl-5-(prop-2-enoyloxymethyl)-1,3-dioxan-2-yl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 157262630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).