1-propanoyloxyethyl propanoate

C8H14O4 — CID 546223

IUPAC1-propanoyloxyethyl propanoate
SMILESCCC(=O)OC(C)OC(=O)CC
InChIInChI=1S/C8H14O4/c1-4-7(9)11-6(3)12-8(10)5-2/h6H,4-5H2,1-3H3
InChIKeyNXTBGPXHFYDPAN-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.24
Rot. Bonds4

About 1-propanoyloxyethyl propanoate

1-propanoyloxyethyl propanoate (PubChem CID 546223) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-propanoyloxyethyl propanoate.

Molecular Properties

Compound Name1-propanoyloxyethyl propanoate
PubChem CID546223
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1-propanoyloxyethyl propanoate
SMILESCCC(=O)OC(C)OC(=O)CC
InChIInChI=1S/C8H14O4/c1-4-7(9)11-6(3)12-8(10)5-2/h6H,4-5H2,1-3H3
InChIKeyNXTBGPXHFYDPAN-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-propanoyloxyethyl propanoate?
The IUPAC name of 1-propanoyloxyethyl propanoate (CID 546223) is 1-propanoyloxyethyl propanoate.
What is the SMILES notation for 1-propanoyloxyethyl propanoate?
The canonical SMILES for 1-propanoyloxyethyl propanoate is CCC(=O)OC(C)OC(=O)CC.
What is the InChIKey of 1-propanoyloxyethyl propanoate?
The InChIKey is NXTBGPXHFYDPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-7(9)11-6(3)12-8(10)5-2/h6H,4-5H2,1-3H3.
What are the key properties of 1-propanoyloxyethyl propanoate?
1-propanoyloxyethyl propanoate has a molecular weight of 174.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propanoyloxyethyl propanoate is sourced from PubChem (CID 546223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).