methyl 4-hydroxyoxane-3-carboxylate

C7H12O4 — CID 82596115

IUPACmethyl 4-hydroxyoxane-3-carboxylate
SMILESCOC(=O)C1COCCC1O
InChIInChI=1S/C7H12O4/c1-10-7(9)5-4-11-3-2-6(5)8/h5-6,8H,2-4H2,1H3
InChIKeyVGJJGYNKXSWPEU-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.44
Rot. Bonds1

About methyl 4-hydroxyoxane-3-carboxylate

methyl 4-hydroxyoxane-3-carboxylate (PubChem CID 82596115) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl 4-hydroxyoxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxyoxane-3-carboxylate
PubChem CID82596115
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl 4-hydroxyoxane-3-carboxylate
SMILESCOC(=O)C1COCCC1O
InChIInChI=1S/C7H12O4/c1-10-7(9)5-4-11-3-2-6(5)8/h5-6,8H,2-4H2,1H3
InChIKeyVGJJGYNKXSWPEU-UHFFFAOYSA-N
XLogP-0.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-hydroxyoxane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxyoxane-3-carboxylate?
The IUPAC name of methyl 4-hydroxyoxane-3-carboxylate (CID 82596115) is methyl 4-hydroxyoxane-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxyoxane-3-carboxylate?
The canonical SMILES for methyl 4-hydroxyoxane-3-carboxylate is COC(=O)C1COCCC1O.
What is the InChIKey of methyl 4-hydroxyoxane-3-carboxylate?
The InChIKey is VGJJGYNKXSWPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-10-7(9)5-4-11-3-2-6(5)8/h5-6,8H,2-4H2,1H3.
What are the key properties of methyl 4-hydroxyoxane-3-carboxylate?
methyl 4-hydroxyoxane-3-carboxylate has a molecular weight of 160.17 g/mol, XLogP of -0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxyoxane-3-carboxylate is sourced from PubChem (CID 82596115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).