methyl 2-hydroxy-6-methyloxane-2-carboxylate

C8H14O4 — CID 85352815

IUPACmethyl 2-hydroxy-6-methyloxane-2-carboxylate
SMILESCOC(=O)C1(O)CCCC(C)O1
InChIInChI=1S/C8H14O4/c1-6-4-3-5-8(10,12-6)7(9)11-2/h6,10H,3-5H2,1-2H3
InChIKeyURJFRNIKGPHYIF-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.44
Rot. Bonds1

About methyl 2-hydroxy-6-methyloxane-2-carboxylate

methyl 2-hydroxy-6-methyloxane-2-carboxylate (PubChem CID 85352815) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 2-hydroxy-6-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6-methyloxane-2-carboxylate
PubChem CID85352815
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namemethyl 2-hydroxy-6-methyloxane-2-carboxylate
SMILESCOC(=O)C1(O)CCCC(C)O1
InChIInChI=1S/C8H14O4/c1-6-4-3-5-8(10,12-6)7(9)11-2/h6,10H,3-5H2,1-2H3
InChIKeyURJFRNIKGPHYIF-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-deoxy-alpha-D-manno-2-octulosonate
CID 21681234
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
CID 445569
alpha-Acetoxyoctanoic acid
CID 22420039
3-deoxy-D-glycero-beta-D-galacto-nonulosonate
CID 23241229
GlyTouCan:G38327SI
CID 12775611
(2R,6R)-6-ethyloxane-2-carboxylic acid
CID 10261352
GlyTouCan:G53961UH
CID 4636210
2-Keto-3-Deoxy-D-Mannooctanoic Acid
CID 10857507
6-Methyloxane-2-carboxylic acid
CID 55303085
GlyTouCan:G31127LR
CID 12775607
methyl (2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 168477834
(2R,4S,6S)-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 21627375

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6-methyloxane-2-carboxylate?
The IUPAC name of methyl 2-hydroxy-6-methyloxane-2-carboxylate (CID 85352815) is methyl 2-hydroxy-6-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-6-methyloxane-2-carboxylate?
The canonical SMILES for methyl 2-hydroxy-6-methyloxane-2-carboxylate is COC(=O)C1(O)CCCC(C)O1.
What is the InChIKey of methyl 2-hydroxy-6-methyloxane-2-carboxylate?
The InChIKey is URJFRNIKGPHYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6-4-3-5-8(10,12-6)7(9)11-2/h6,10H,3-5H2,1-2H3.
What are the key properties of methyl 2-hydroxy-6-methyloxane-2-carboxylate?
methyl 2-hydroxy-6-methyloxane-2-carboxylate has a molecular weight of 174.20 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 2-hydroxy-6-methyloxane-2-carboxylate is sourced from PubChem (CID 85352815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).