propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate

C13H22O4 — CID 10977621

IUPACpropan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate
SMILESCC[C@@]1(CCC(=O)OC(C)C)CCCOC1=O
InChIInChI=1S/C13H22O4/c1-4-13(7-5-9-16-12(13)15)8-6-11(14)17-10(2)3/h10H,4-9H2,1-3H3/t13-/m0/s1
InChIKeySEMRTVPELFJJRN-ZDUSSCGKSA-N
MW242.31 g/mol
LogP2.45
Rot. Bonds5

About propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate

propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate (PubChem CID 10977621) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate
PubChem CID10977621
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namepropan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate
SMILESCC[C@@]1(CCC(=O)OC(C)C)CCCOC1=O
InChIInChI=1S/C13H22O4/c1-4-13(7-5-9-16-12(13)15)8-6-11(14)17-10(2)3/h10H,4-9H2,1-3H3/t13-/m0/s1
InChIKeySEMRTVPELFJJRN-ZDUSSCGKSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate?
The IUPAC name of propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate (CID 10977621) is propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate.
What is the SMILES notation for propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate?
The canonical SMILES for propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate is CC[C@@]1(CCC(=O)OC(C)C)CCCOC1=O.
What is the InChIKey of propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate?
The InChIKey is SEMRTVPELFJJRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-13(7-5-9-16-12(13)15)8-6-11(14)17-10(2)3/h10H,4-9H2,1-3H3/t13-/m0/s1.
What are the key properties of propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate?
propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate has a molecular weight of 242.31 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3S)-3-ethyl-2-oxooxan-3-yl]propanoate is sourced from PubChem (CID 10977621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).