benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate

C17H22O4 — CID 134235170

IUPACbenzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
SMILESC=CC1(C(=O)OCc2ccccc2)COC(C)(CC)CO1
InChIInChI=1S/C17H22O4/c1-4-16(3)12-21-17(5-2,13-20-16)15(18)19-11-14-9-7-6-8-10-14/h5-10H,2,4,11-13H2,1,3H3
InChIKeyVWVYZVZYVBFNKZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.87
Rot. Bonds5

About benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate

benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate (PubChem CID 134235170) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
PubChem CID134235170
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namebenzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
SMILESC=CC1(C(=O)OCc2ccccc2)COC(C)(CC)CO1
InChIInChI=1S/C17H22O4/c1-4-16(3)12-21-17(5-2,13-20-16)15(18)19-11-14-9-7-6-8-10-14/h5-10H,2,4,11-13H2,1,3H3
InChIKeyVWVYZVZYVBFNKZ-UHFFFAOYSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl 2-(methoxymethyl)oxirane-2-carboxylate
CID 134309660
5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylic acid;(2-oxo-2-phenylmethoxyethyl) 5-ethyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
CID 157224737
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl 4-ethenyl-4-ethylpiperidine-1-carboxylate
CID 177321267
benzyl 1-[ethoxy(methyl)phosphoryl]cyclopropane-1-carboxylate
CID 796965
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl acetate;N-ethenylpropan-1-amine
CID 161342303
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate?
The IUPAC name of benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate (CID 134235170) is benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate.
What is the SMILES notation for benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate?
The canonical SMILES for benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate is C=CC1(C(=O)OCc2ccccc2)COC(C)(CC)CO1.
What is the InChIKey of benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate?
The InChIKey is VWVYZVZYVBFNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-16(3)12-21-17(5-2,13-20-16)15(18)19-11-14-9-7-6-8-10-14/h5-10H,2,4,11-13H2,1,3H3.
What are the key properties of benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate?
benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 134235170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).