methyl 3-hydroxy-4-methyloxane-4-carboxylate

C8H14O4 — CID 84766618

IUPACmethyl 3-hydroxy-4-methyloxane-4-carboxylate
SMILESCOC(=O)C1(C)CCOCC1O
InChIInChI=1S/C8H14O4/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6,9H,3-5H2,1-2H3
InChIKeyCSOQLAMHVBSVBZ-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.05
Rot. Bonds1

About methyl 3-hydroxy-4-methyloxane-4-carboxylate

methyl 3-hydroxy-4-methyloxane-4-carboxylate (PubChem CID 84766618) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methyloxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methyloxane-4-carboxylate
PubChem CID84766618
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 3-hydroxy-4-methyloxane-4-carboxylate
SMILESCOC(=O)C1(C)CCOCC1O
InChIInChI=1S/C8H14O4/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6,9H,3-5H2,1-2H3
InChIKeyCSOQLAMHVBSVBZ-UHFFFAOYSA-N
XLogP-0.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-methyloxane-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-methyloxane-4-carboxylate (CID 84766618) is methyl 3-hydroxy-4-methyloxane-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-methyloxane-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-methyloxane-4-carboxylate is COC(=O)C1(C)CCOCC1O.
What is the InChIKey of methyl 3-hydroxy-4-methyloxane-4-carboxylate?
The InChIKey is CSOQLAMHVBSVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-8(7(10)11-2)3-4-12-5-6(8)9/h6,9H,3-5H2,1-2H3.
What are the key properties of methyl 3-hydroxy-4-methyloxane-4-carboxylate?
methyl 3-hydroxy-4-methyloxane-4-carboxylate has a molecular weight of 174.20 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methyloxane-4-carboxylate is sourced from PubChem (CID 84766618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).