oxan-4-yl acetate

C7H12O3 — CID 524898

IUPACoxan-4-yl acetate
SMILESCC(=O)OC1CCOCC1
InChIInChI=1S/C7H12O3/c1-6(8)10-7-2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKeyJAROKJKPBZZIQN-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds1

About oxan-4-yl acetate

oxan-4-yl acetate (PubChem CID 524898) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is oxan-4-yl acetate.

Molecular Properties

Compound Nameoxan-4-yl acetate
PubChem CID524898
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameoxan-4-yl acetate
SMILESCC(=O)OC1CCOCC1
InChIInChI=1S/C7H12O3/c1-6(8)10-7-2-4-9-5-3-7/h7H,2-5H2,1H3
InChIKeyJAROKJKPBZZIQN-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl acetate?
The IUPAC name of oxan-4-yl acetate (CID 524898) is oxan-4-yl acetate.
What is the SMILES notation for oxan-4-yl acetate?
The canonical SMILES for oxan-4-yl acetate is CC(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl acetate?
The InChIKey is JAROKJKPBZZIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(8)10-7-2-4-9-5-3-7/h7H,2-5H2,1H3.
What are the key properties of oxan-4-yl acetate?
oxan-4-yl acetate has a molecular weight of 144.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl acetate is sourced from PubChem (CID 524898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).