3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate

C12H20O5 — CID 14482294

IUPAC3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate
SMILESCCC1(CCCOC(C)=O)CC(OC)OC1=O
InChIInChI=1S/C12H20O5/c1-4-12(6-5-7-16-9(2)13)8-10(15-3)17-11(12)14/h10H,4-8H2,1-3H3
InChIKeyZMNDXCPFFKNPIW-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.65
Rot. Bonds6

About 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate

3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate (PubChem CID 14482294) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate.

Molecular Properties

Compound Name3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate
PubChem CID14482294
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate
SMILESCCC1(CCCOC(C)=O)CC(OC)OC1=O
InChIInChI=1S/C12H20O5/c1-4-12(6-5-7-16-9(2)13)8-10(15-3)17-11(12)14/h10H,4-8H2,1-3H3
InChIKeyZMNDXCPFFKNPIW-UHFFFAOYSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate?
The IUPAC name of 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate (CID 14482294) is 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate.
What is the SMILES notation for 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate?
The canonical SMILES for 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate is CCC1(CCCOC(C)=O)CC(OC)OC1=O.
What is the InChIKey of 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate?
The InChIKey is ZMNDXCPFFKNPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-12(6-5-7-16-9(2)13)8-10(15-3)17-11(12)14/h10H,4-8H2,1-3H3.
What are the key properties of 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate?
3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate has a molecular weight of 244.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-5-methoxy-2-oxooxolan-3-yl)propyl acetate is sourced from PubChem (CID 14482294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).