2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate

C14H24O4 — CID 130196281

IUPAC2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
SMILESC=CC1(C(=O)OC(C)(C)CC)COC(C)(C)OC1
InChIInChI=1S/C14H24O4/c1-7-12(3,4)18-11(15)14(8-2)9-16-13(5,6)17-10-14/h8H,2,7,9-10H2,1,3-6H3
InChIKeyDPBRGNSYBNVOMS-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.67
Rot. Bonds4

About 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate

2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate (PubChem CID 130196281) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
PubChem CID130196281
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate
SMILESC=CC1(C(=O)OC(C)(C)CC)COC(C)(C)OC1
InChIInChI=1S/C14H24O4/c1-7-12(3,4)18-11(15)14(8-2)9-16-13(5,6)17-10-14/h8H,2,7,9-10H2,1,3-6H3
InChIKeyDPBRGNSYBNVOMS-UHFFFAOYSA-N
XLogP2.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate (CID 130196281) is 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate is C=CC1(C(=O)OC(C)(C)CC)COC(C)(C)OC1.
What is the InChIKey of 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
The InChIKey is DPBRGNSYBNVOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-12(3,4)18-11(15)14(8-2)9-16-13(5,6)17-10-14/h8H,2,7,9-10H2,1,3-6H3.
What are the key properties of 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate?
2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 5-ethenyl-2,2-dimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 130196281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).