[2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate

C17H28O6 — CID 166701882

IUPAC[2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)C1OCC(CC)(COC(O)C=C)CO1
InChIInChI=1S/C17H28O6/c1-6-13(18)20-9-16(4,5)15-22-11-17(8-3,12-23-15)10-21-14(19)7-2/h6-7,14-15,19H,1-2,8-12H2,3-5H3
InChIKeyYEAGULFTCZIAMV-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.03
Rot. Bonds9

About [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate

[2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate (PubChem CID 166701882) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate
PubChem CID166701882
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)C1OCC(CC)(COC(O)C=C)CO1
InChIInChI=1S/C17H28O6/c1-6-13(18)20-9-16(4,5)15-22-11-17(8-3,12-23-15)10-21-14(19)7-2/h6-7,14-15,19H,1-2,8-12H2,3-5H3
InChIKeyYEAGULFTCZIAMV-UHFFFAOYSA-N
XLogP2.03
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
[5-ethyl-2-(2-methyl-4-oxohex-5-en-2-yl)-1,3-dioxan-5-yl]methyl propanoate
CID 23534044
2-[[2-[1-(2-carboxycyclohexanecarbonyl)oxy-2-methylpropan-2-yl]-5-ethyl-1,3-dioxan-5-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118030844
[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
diethyl-methyl-(2-methyl-1-prop-2-enoyloxypropan-2-yl)azanium
CID 156790116
(3-butyloxetan-3-yl)methyl prop-2-enoate
CID 23067252
2-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]ethyl prop-2-enoate
CID 139951419
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
2-[2,2-dimethyl-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl prop-2-enoate;(2,2-dimethyl-3-prop-2-enoyloxypropyl) 2,2-dimethyl-3-prop-2-enoyloxypropanoate;[5-ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl prop-2-enoate;ethyl prop-2-enoate;2-[2-(2-methoxyethoxymethyl)-2-(2-prop-2-enoyloxyethoxymethyl)butoxy]ethyl prop-2-enoate;2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl prop-2-enoate;3-[6-(3-prop-2-enoyloxypropoxy)hexoxy]propyl prop-2-enoate;3-[3-(3-prop-2-enoyloxypropoxy)propoxy]propyl prop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl prop-2-enoate
CID 158036517
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
2-hydroxypropyl prop-2-enoate;2-methyloxirane
CID 87793859
2-hydroxybutyl prop-2-enoate;2-methyloxirane
CID 141341823

Frequently Asked Questions

What is the IUPAC name of [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate?
The IUPAC name of [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate (CID 166701882) is [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate.
What is the SMILES notation for [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate?
The canonical SMILES for [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate is C=CC(=O)OCC(C)(C)C1OCC(CC)(COC(O)C=C)CO1.
What is the InChIKey of [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate?
The InChIKey is YEAGULFTCZIAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-6-13(18)20-9-16(4,5)15-22-11-17(8-3,12-23-15)10-21-14(19)7-2/h6-7,14-15,19H,1-2,8-12H2,3-5H3.
What are the key properties of [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate?
[2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-ethyl-5-(1-hydroxyprop-2-enoxymethyl)-1,3-dioxan-2-yl]-2-methylpropyl] prop-2-enoate is sourced from PubChem (CID 166701882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).