methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate

C10H18O4 — CID 85290806

IUPACmethyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)C(CO)O1
InChIInChI=1S/C10H18O4/c1-7-3-4-8(5-10(12)13-2)14-9(7)6-11/h7-9,11H,3-6H2,1-2H3
InChIKeyYXXUPOJTSXJFGK-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.73
Rot. Bonds3

About methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate

methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate (PubChem CID 85290806) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate
PubChem CID85290806
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate
SMILESCOC(=O)CC1CCC(C)C(CO)O1
InChIInChI=1S/C10H18O4/c1-7-3-4-8(5-10(12)13-2)14-9(7)6-11/h7-9,11H,3-6H2,1-2H3
InChIKeyYXXUPOJTSXJFGK-UHFFFAOYSA-N
XLogP0.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate?
The IUPAC name of methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate (CID 85290806) is methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate?
The canonical SMILES for methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate is COC(=O)CC1CCC(C)C(CO)O1.
What is the InChIKey of methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate?
The InChIKey is YXXUPOJTSXJFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7-3-4-8(5-10(12)13-2)14-9(7)6-11/h7-9,11H,3-6H2,1-2H3.
What are the key properties of methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate?
methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate has a molecular weight of 202.25 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(hydroxymethyl)-5-methyloxan-2-yl]acetate is sourced from PubChem (CID 85290806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).