2,2-dimethyloxirane;2-propan-2-yloxyacetic acid

C9H18O4 — CID 174557702

IUPAC2,2-dimethyloxirane;2-propan-2-yloxyacetic acid
SMILESCC(C)OCC(=O)O.CC1(C)CO1
InChIInChI=1S/C5H10O3.C4H8O/c1-4(2)8-3-5(6)7;1-4(2)3-5-4/h4H,3H2,1-2H3,(H,6,7);3H2,1-2H3
InChIKeyOOBZSGVTLCSOIQ-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.29
Rot. Bonds3

About 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid

2,2-dimethyloxirane;2-propan-2-yloxyacetic acid (PubChem CID 174557702) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid.

Molecular Properties

Compound Name2,2-dimethyloxirane;2-propan-2-yloxyacetic acid
PubChem CID174557702
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name2,2-dimethyloxirane;2-propan-2-yloxyacetic acid
SMILESCC(C)OCC(=O)O.CC1(C)CO1
InChIInChI=1S/C5H10O3.C4H8O/c1-4(2)8-3-5(6)7;1-4(2)3-5-4/h4H,3H2,1-2H3,(H,6,7);3H2,1-2H3
InChIKeyOOBZSGVTLCSOIQ-UHFFFAOYSA-N
XLogP1.29
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid?
The IUPAC name of 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid (CID 174557702) is 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid.
What is the SMILES notation for 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid?
The canonical SMILES for 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid is CC(C)OCC(=O)O.CC1(C)CO1.
What is the InChIKey of 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid?
The InChIKey is OOBZSGVTLCSOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C4H8O/c1-4(2)8-3-5(6)7;1-4(2)3-5-4/h4H,3H2,1-2H3,(H,6,7);3H2,1-2H3.
What are the key properties of 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid?
2,2-dimethyloxirane;2-propan-2-yloxyacetic acid has a molecular weight of 190.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloxirane;2-propan-2-yloxyacetic acid is sourced from PubChem (CID 174557702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).