(2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate

C11H16O4 — CID 129076962

IUPAC(2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CCOC1=O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-7(11(2,3)4)9(12)15-8-5-6-14-10(8)13/h8H,1,5-6H2,2-4H3
InChIKeyFUKZFEHXEMIESC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds2

About (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate

(2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 129076962) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate
PubChem CID129076962
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CCOC1=O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-7(11(2,3)4)9(12)15-8-5-6-14-10(8)13/h8H,1,5-6H2,2-4H3
InChIKeyFUKZFEHXEMIESC-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate (CID 129076962) is (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)OC1CCOC1=O)C(C)(C)C.
What is the InChIKey of (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is FUKZFEHXEMIESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(11(2,3)4)9(12)15-8-5-6-14-10(8)13/h8H,1,5-6H2,2-4H3.
What are the key properties of (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate?
(2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 129076962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).