[6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate

C9H14O5 — CID 142372905

IUPAC[6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate
SMILESCC(=O)OC1CC(CO)OC(=O)C1C
InChIInChI=1S/C9H14O5/c1-5-8(13-6(2)11)3-7(4-10)14-9(5)12/h5,7-8,10H,3-4H2,1-2H3
InChIKeyXQMUHXHGMZSMPB-UHFFFAOYSA-N
MW202.21 g/mol
LogP-0.14
Rot. Bonds2

About [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate

[6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate (PubChem CID 142372905) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate
PubChem CID142372905
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate
SMILESCC(=O)OC1CC(CO)OC(=O)C1C
InChIInChI=1S/C9H14O5/c1-5-8(13-6(2)11)3-7(4-10)14-9(5)12/h5,7-8,10H,3-4H2,1-2H3
InChIKeyXQMUHXHGMZSMPB-UHFFFAOYSA-N
XLogP-0.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate?
The IUPAC name of [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate (CID 142372905) is [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate.
What is the SMILES notation for [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate?
The canonical SMILES for [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate is CC(=O)OC1CC(CO)OC(=O)C1C.
What is the InChIKey of [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate?
The InChIKey is XQMUHXHGMZSMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-5-8(13-6(2)11)3-7(4-10)14-9(5)12/h5,7-8,10H,3-4H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate?
[6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate has a molecular weight of 202.21 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-3-methyl-2-oxooxan-4-yl] acetate is sourced from PubChem (CID 142372905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).