methyl 2-(oxan-4-yl)acetate

C8H14O3 — CID 46738768

IUPACmethyl 2-(oxan-4-yl)acetate
SMILESCOC(=O)CC1CCOCC1
InChIInChI=1S/C8H14O3/c1-10-8(9)6-7-2-4-11-5-3-7/h7H,2-6H2,1H3
InChIKeyAQZRATSFTMXYLW-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.98
Rot. Bonds2

About methyl 2-(oxan-4-yl)acetate

methyl 2-(oxan-4-yl)acetate (PubChem CID 46738768) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 2-(oxan-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(oxan-4-yl)acetate
PubChem CID46738768
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 2-(oxan-4-yl)acetate
SMILESCOC(=O)CC1CCOCC1
InChIInChI=1S/C8H14O3/c1-10-8(9)6-7-2-4-11-5-3-7/h7H,2-6H2,1H3
InChIKeyAQZRATSFTMXYLW-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxan-4-yl)acetate?
The IUPAC name of methyl 2-(oxan-4-yl)acetate (CID 46738768) is methyl 2-(oxan-4-yl)acetate.
What is the SMILES notation for methyl 2-(oxan-4-yl)acetate?
The canonical SMILES for methyl 2-(oxan-4-yl)acetate is COC(=O)CC1CCOCC1.
What is the InChIKey of methyl 2-(oxan-4-yl)acetate?
The InChIKey is AQZRATSFTMXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-10-8(9)6-7-2-4-11-5-3-7/h7H,2-6H2,1H3.
What are the key properties of methyl 2-(oxan-4-yl)acetate?
methyl 2-(oxan-4-yl)acetate has a molecular weight of 158.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxan-4-yl)acetate is sourced from PubChem (CID 46738768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).