3-butan-2-yl-1,4-oxazocane-5,8-dione

C10H17NO3 — CID 130015018

IUPAC3-butan-2-yl-1,4-oxazocane-5,8-dione
SMILESCCC(C)C1COC(=O)CCC(=O)N1
InChIInChI=1S/C10H17NO3/c1-3-7(2)8-6-14-10(13)5-4-9(12)11-8/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeySMQXXERUEAQLHK-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.85
Rot. Bonds2

About 3-butan-2-yl-1,4-oxazocane-5,8-dione

3-butan-2-yl-1,4-oxazocane-5,8-dione (PubChem CID 130015018) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-butan-2-yl-1,4-oxazocane-5,8-dione.

Molecular Properties

Compound Name3-butan-2-yl-1,4-oxazocane-5,8-dione
PubChem CID130015018
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-butan-2-yl-1,4-oxazocane-5,8-dione
SMILESCCC(C)C1COC(=O)CCC(=O)N1
InChIInChI=1S/C10H17NO3/c1-3-7(2)8-6-14-10(13)5-4-9(12)11-8/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeySMQXXERUEAQLHK-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,4-oxazocane-5,8-dione?
The IUPAC name of 3-butan-2-yl-1,4-oxazocane-5,8-dione (CID 130015018) is 3-butan-2-yl-1,4-oxazocane-5,8-dione.
What is the SMILES notation for 3-butan-2-yl-1,4-oxazocane-5,8-dione?
The canonical SMILES for 3-butan-2-yl-1,4-oxazocane-5,8-dione is CCC(C)C1COC(=O)CCC(=O)N1.
What is the InChIKey of 3-butan-2-yl-1,4-oxazocane-5,8-dione?
The InChIKey is SMQXXERUEAQLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-7(2)8-6-14-10(13)5-4-9(12)11-8/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-butan-2-yl-1,4-oxazocane-5,8-dione?
3-butan-2-yl-1,4-oxazocane-5,8-dione has a molecular weight of 199.25 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,4-oxazocane-5,8-dione is sourced from PubChem (CID 130015018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).