[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate

C19H24O7 — CID 140908407

IUPAC[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC(CC(=O)Oc2ccc(O)cc2)OC(C)(C)O1
InChIInChI=1S/C19H24O7/c1-12(2)18(22)23-11-16-9-15(25-19(3,4)26-16)10-17(21)24-14-7-5-13(20)6-8-14/h5-8,15-16,20H,1,9-11H2,2-4H3
InChIKeyPMISEKSYXRKCTA-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.72
Rot. Bonds6

About [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate

[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 140908407) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
PubChem CID140908407
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CC(CC(=O)Oc2ccc(O)cc2)OC(C)(C)O1
InChIInChI=1S/C19H24O7/c1-12(2)18(22)23-11-16-9-15(25-19(3,4)26-16)10-17(21)24-14-7-5-13(20)6-8-14/h5-8,15-16,20H,1,9-11H2,2-4H3
InChIKeyPMISEKSYXRKCTA-UHFFFAOYSA-N
XLogP2.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate
CID 91695344
2-[(4R)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 57485207
[2-[[3-[[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methoxycarbonyloxymethyl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 140908445
[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl (E)-2,2-diethyl-5-(2-methylprop-2-enoyloxy)pent-4-enoate
CID 155203565
tert-butyl 2-[(4R,6S)-6-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158405123
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-(4-hydroxyphenyl)methanone
CID 90480248
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 160641864
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162887028
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
[2-(6-hydroxynaphthalen-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate;yttrium
CID 59524626

Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate (CID 140908407) is [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CC(CC(=O)Oc2ccc(O)cc2)OC(C)(C)O1.
What is the InChIKey of [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
The InChIKey is PMISEKSYXRKCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-12(2)18(22)23-11-16-9-15(25-19(3,4)26-16)10-17(21)24-14-7-5-13(20)6-8-14/h5-8,15-16,20H,1,9-11H2,2-4H3.
What are the key properties of [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate?
[6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 364.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-hydroxyphenoxy)-2-oxoethyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 140908407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).