methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate

C11H18O5 — CID 20653415

IUPACmethyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCOC(=O)C1(C)C(C)(C)OC(=O)OC1(C)C
InChIInChI=1S/C11H18O5/c1-9(2)11(5,7(12)14-6)10(3,4)16-8(13)15-9/h1-6H3
InChIKeyUGPYQHCVOVKEAH-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.89
Rot. Bonds1

About methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate

methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 20653415) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID20653415
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namemethyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCOC(=O)C1(C)C(C)(C)OC(=O)OC1(C)C
InChIInChI=1S/C11H18O5/c1-9(2)11(5,7(12)14-6)10(3,4)16-8(13)15-9/h1-6H3
InChIKeyUGPYQHCVOVKEAH-UHFFFAOYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate (CID 20653415) is methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate is COC(=O)C1(C)C(C)(C)OC(=O)OC1(C)C.
What is the InChIKey of methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is UGPYQHCVOVKEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-9(2)11(5,7(12)14-6)10(3,4)16-8(13)15-9/h1-6H3.
What are the key properties of methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate?
methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,6,6-pentamethyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 20653415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).