methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate

C11H18O4 — CID 59491984

IUPACmethyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C11H18O4/c1-9(2)10(3,4)15-8(13)11(9,5)7(12)14-6/h1-6H3
InChIKeyQEVUIGBKRIXLRE-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.53
Rot. Bonds1

About methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate

methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate (PubChem CID 59491984) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
PubChem CID59491984
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C11H18O4/c1-9(2)10(3,4)15-8(13)11(9,5)7(12)14-6/h1-6H3
InChIKeyQEVUIGBKRIXLRE-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate (CID 59491984) is methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate is COC(=O)C1(C)C(=O)OC(C)(C)C1(C)C.
What is the InChIKey of methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate?
The InChIKey is QEVUIGBKRIXLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-9(2)10(3,4)15-8(13)11(9,5)7(12)14-6/h1-6H3.
What are the key properties of methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate?
methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 59491984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).