oxan-4-yl propanoate

C8H14O3 — CID 23144045

IUPACoxan-4-yl propanoate
SMILESCCC(=O)OC1CCOCC1
InChIInChI=1S/C8H14O3/c1-2-8(9)11-7-3-5-10-6-4-7/h7H,2-6H2,1H3
InChIKeyMLDXIVSPDPSDFX-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds2

About oxan-4-yl propanoate

oxan-4-yl propanoate (PubChem CID 23144045) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is oxan-4-yl propanoate.

Molecular Properties

Compound Nameoxan-4-yl propanoate
PubChem CID23144045
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameoxan-4-yl propanoate
SMILESCCC(=O)OC1CCOCC1
InChIInChI=1S/C8H14O3/c1-2-8(9)11-7-3-5-10-6-4-7/h7H,2-6H2,1H3
InChIKeyMLDXIVSPDPSDFX-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl propanoate?
The IUPAC name of oxan-4-yl propanoate (CID 23144045) is oxan-4-yl propanoate.
What is the SMILES notation for oxan-4-yl propanoate?
The canonical SMILES for oxan-4-yl propanoate is CCC(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl propanoate?
The InChIKey is MLDXIVSPDPSDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-8(9)11-7-3-5-10-6-4-7/h7H,2-6H2,1H3.
What are the key properties of oxan-4-yl propanoate?
oxan-4-yl propanoate has a molecular weight of 158.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl propanoate is sourced from PubChem (CID 23144045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).