methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate

C14H22O4 — CID 11021436

IUPACmethyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
SMILESC=C[C@H]1OC(C)(C)O[C@H](C(=C)C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-8-10-14(6,12(15)16-7)11(9(2)3)18-13(4,5)17-10/h8,10-11H,1-2H2,3-7H3/t10-,11-,14+/m1/s1
InChIKeyGBERZOXAKODLDW-GYSYKLTISA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds3

About methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate

methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate (PubChem CID 11021436) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
PubChem CID11021436
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
SMILESC=C[C@H]1OC(C)(C)O[C@H](C(=C)C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C14H22O4/c1-8-10-14(6,12(15)16-7)11(9(2)3)18-13(4,5)17-10/h8,10-11H,1-2H2,3-7H3/t10-,11-,14+/m1/s1
InChIKeyGBERZOXAKODLDW-GYSYKLTISA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate with MolForge

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Related Compounds

Dimethyl 2-ethenyloxane-3,3-dicarboxylate
CID 15437503
Dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate
CID 44517914
ethyl 2-[(1R,3R,5R)-3-ethenyl-8,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-6-en-1-yl]acetate
CID 101360099
ethyl 2-[(4R,6R)-4,6-bis(ethenyl)-2-(2-methylbut-3-en-2-yl)-1,3-dioxan-2-yl]acetate
CID 101360103
Isopropyl 6-methyl-4-ethenyl-1,3-dioxane-5-carboxylate
CID 137331633
5-But-3-enyl-2-t-butyl-6-methyl[1,3]dioxan-4-one
CID 544328
(2R,5R,6R)-5-but-3-enyl-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 14739271
5-(1-Methoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 15355817
5-(1-Ethoxyprop-2-enyl)-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 15355820
Bis(prop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777510
Bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777520
Bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777539

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate (CID 11021436) is methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate is C=C[C@H]1OC(C)(C)O[C@H](C(=C)C)[C@@]1(C)C(=O)OC.
What is the InChIKey of methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
The InChIKey is GBERZOXAKODLDW-GYSYKLTISA-N. The full InChI is InChI=1S/C14H22O4/c1-8-10-14(6,12(15)16-7)11(9(2)3)18-13(4,5)17-10/h8,10-11H,1-2H2,3-7H3/t10-,11-,14+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate?
methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 11021436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).