3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one

C13H24O2S — CID 79963078

IUPAC3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)C1CSCCO1
InChIInChI=1S/C13H24O2S/c1-3-5-6-11(4-2)9-12(14)13-10-16-8-7-15-13/h11,13H,3-10H2,1-2H3
InChIKeyDIQQFBXZYXWPHQ-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.29
Rot. Bonds7

About 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one

3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one (PubChem CID 79963078) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one
PubChem CID79963078
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)C1CSCCO1
InChIInChI=1S/C13H24O2S/c1-3-5-6-11(4-2)9-12(14)13-10-16-8-7-15-13/h11,13H,3-10H2,1-2H3
InChIKeyDIQQFBXZYXWPHQ-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one?
The IUPAC name of 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one (CID 79963078) is 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one.
What is the SMILES notation for 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one?
The canonical SMILES for 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one is CCCCC(CC)CC(=O)C1CSCCO1.
What is the InChIKey of 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one?
The InChIKey is DIQQFBXZYXWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-3-5-6-11(4-2)9-12(14)13-10-16-8-7-15-13/h11,13H,3-10H2,1-2H3.
What are the key properties of 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one?
3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one has a molecular weight of 244.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1,4-oxathian-2-yl)heptan-1-one is sourced from PubChem (CID 79963078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).