(4S,5S)-4-ethyl-5-propyloxolan-3-one

C9H16O2 — CID 89163391

IUPAC(4S,5S)-4-ethyl-5-propyloxolan-3-one
SMILESCCC[C@@H]1OCC(=O)[C@H]1CC
InChIInChI=1S/C9H16O2/c1-3-5-9-7(4-2)8(10)6-11-9/h7,9H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeySXYYYRCOWYITGV-APPZFPTMSA-N
MW156.23 g/mol
LogP1.78
Rot. Bonds3

About (4S,5S)-4-ethyl-5-propyloxolan-3-one

(4S,5S)-4-ethyl-5-propyloxolan-3-one (PubChem CID 89163391) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is (4S,5S)-4-ethyl-5-propyloxolan-3-one.

Molecular Properties

Compound Name(4S,5S)-4-ethyl-5-propyloxolan-3-one
PubChem CID89163391
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name(4S,5S)-4-ethyl-5-propyloxolan-3-one
SMILESCCC[C@@H]1OCC(=O)[C@H]1CC
InChIInChI=1S/C9H16O2/c1-3-5-9-7(4-2)8(10)6-11-9/h7,9H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeySXYYYRCOWYITGV-APPZFPTMSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-ethyl-5-propyloxolan-3-one?
The IUPAC name of (4S,5S)-4-ethyl-5-propyloxolan-3-one (CID 89163391) is (4S,5S)-4-ethyl-5-propyloxolan-3-one.
What is the SMILES notation for (4S,5S)-4-ethyl-5-propyloxolan-3-one?
The canonical SMILES for (4S,5S)-4-ethyl-5-propyloxolan-3-one is CCC[C@@H]1OCC(=O)[C@H]1CC.
What is the InChIKey of (4S,5S)-4-ethyl-5-propyloxolan-3-one?
The InChIKey is SXYYYRCOWYITGV-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O2/c1-3-5-9-7(4-2)8(10)6-11-9/h7,9H,3-6H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of (4S,5S)-4-ethyl-5-propyloxolan-3-one?
(4S,5S)-4-ethyl-5-propyloxolan-3-one has a molecular weight of 156.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethyl-5-propyloxolan-3-one is sourced from PubChem (CID 89163391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).