ethyl 5-hydroxy-2-oxooxane-3-carboxylate

C8H12O5 — CID 560008

IUPACethyl 5-hydroxy-2-oxooxane-3-carboxylate
SMILESCCOC(=O)C1CC(O)COC1=O
InChIInChI=1S/C8H12O5/c1-2-12-7(10)6-3-5(9)4-13-8(6)11/h5-6,9H,2-4H2,1H3
InChIKeyGHCDQULAMBAHBX-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.53
Rot. Bonds2

About ethyl 5-hydroxy-2-oxooxane-3-carboxylate

ethyl 5-hydroxy-2-oxooxane-3-carboxylate (PubChem CID 560008) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-oxooxane-3-carboxylate
PubChem CID560008
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Nameethyl 5-hydroxy-2-oxooxane-3-carboxylate
SMILESCCOC(=O)C1CC(O)COC1=O
InChIInChI=1S/C8H12O5/c1-2-12-7(10)6-3-5(9)4-13-8(6)11/h5-6,9H,2-4H2,1H3
InChIKeyGHCDQULAMBAHBX-UHFFFAOYSA-N
XLogP-0.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-oxooxane-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-oxooxane-3-carboxylate (CID 560008) is ethyl 5-hydroxy-2-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-oxooxane-3-carboxylate is CCOC(=O)C1CC(O)COC1=O.
What is the InChIKey of ethyl 5-hydroxy-2-oxooxane-3-carboxylate?
The InChIKey is GHCDQULAMBAHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-2-12-7(10)6-3-5(9)4-13-8(6)11/h5-6,9H,2-4H2,1H3.
What are the key properties of ethyl 5-hydroxy-2-oxooxane-3-carboxylate?
ethyl 5-hydroxy-2-oxooxane-3-carboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-oxooxane-3-carboxylate is sourced from PubChem (CID 560008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).