2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid

C14H24O5 — CID 89163466

IUPAC2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid
SMILESCC(C)(C)C(O)C1CC(C(=O)O)C(C2OC2(C)C)O1
InChIInChI=1S/C14H24O5/c1-13(2,3)10(15)8-6-7(12(16)17)9(18-8)11-14(4,5)19-11/h7-11,15H,6H2,1-5H3,(H,16,17)
InChIKeyVAHVSQVMFGZLCV-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.43
Rot. Bonds3

About 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid

2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid (PubChem CID 89163466) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid
PubChem CID89163466
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid
SMILESCC(C)(C)C(O)C1CC(C(=O)O)C(C2OC2(C)C)O1
InChIInChI=1S/C14H24O5/c1-13(2,3)10(15)8-6-7(12(16)17)9(18-8)11-14(4,5)19-11/h7-11,15H,6H2,1-5H3,(H,16,17)
InChIKeyVAHVSQVMFGZLCV-UHFFFAOYSA-N
XLogP1.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid (CID 89163466) is 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid is CC(C)(C)C(O)C1CC(C(=O)O)C(C2OC2(C)C)O1.
What is the InChIKey of 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid?
The InChIKey is VAHVSQVMFGZLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-13(2,3)10(15)8-6-7(12(16)17)9(18-8)11-14(4,5)19-11/h7-11,15H,6H2,1-5H3,(H,16,17).
What are the key properties of 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid?
2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyloxiran-2-yl)-5-(1-hydroxy-2,2-dimethylpropyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 89163466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).