ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate

C9H16O4 — CID 135081164

IUPACethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate
SMILESCCOC(=O)C1CC(C)(C)C(O)O1
InChIInChI=1S/C9H16O4/c1-4-12-7(10)6-5-9(2,3)8(11)13-6/h6,8,11H,4-5H2,1-3H3
InChIKeyAZJPBBKTRZVQNF-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.68
Rot. Bonds2

About ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate

ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate (PubChem CID 135081164) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate
PubChem CID135081164
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate
SMILESCCOC(=O)C1CC(C)(C)C(O)O1
InChIInChI=1S/C9H16O4/c1-4-12-7(10)6-5-9(2,3)8(11)13-6/h6,8,11H,4-5H2,1-3H3
InChIKeyAZJPBBKTRZVQNF-UHFFFAOYSA-N
XLogP0.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate (CID 135081164) is ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate is CCOC(=O)C1CC(C)(C)C(O)O1.
What is the InChIKey of ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate?
The InChIKey is AZJPBBKTRZVQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-12-7(10)6-5-9(2,3)8(11)13-6/h6,8,11H,4-5H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate?
ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4,4-dimethyloxolane-2-carboxylate is sourced from PubChem (CID 135081164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).