(3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C11H18O5 — CID 22082231

IUPAC(3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(OC)COC(=O)C1
InChIInChI=1S/C11H18O5/c1-5-10(2,3)9(13)16-11(14-4)6-8(12)15-7-11/h5-7H2,1-4H3
InChIKeyPAZATCZTMIVFIU-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.26
Rot. Bonds4

About (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 22082231) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID22082231
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(OC)COC(=O)C1
InChIInChI=1S/C11H18O5/c1-5-10(2,3)9(13)16-11(14-4)6-8(12)15-7-11/h5-7H2,1-4H3
InChIKeyPAZATCZTMIVFIU-UHFFFAOYSA-N
XLogP1.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 22082231) is (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(OC)COC(=O)C1.
What is the InChIKey of (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is PAZATCZTMIVFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-10(2,3)9(13)16-11(14-4)6-8(12)15-7-11/h5-7H2,1-4H3.
What are the key properties of (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 230.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 22082231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).