octane-2,6-dione;oxolane

C12H22O3 — CID 174943370

IUPACoctane-2,6-dione;oxolane
SMILESC1CCOC1.CCC(=O)CCCC(C)=O
InChIInChI=1S/C8H14O2.C4H8O/c1-3-8(10)6-4-5-7(2)9;1-2-4-5-3-1/h3-6H2,1-2H3;1-4H2
InChIKeyHSVWOIYXGJSHIF-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.52
Rot. Bonds5

About octane-2,6-dione;oxolane

octane-2,6-dione;oxolane (PubChem CID 174943370) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is octane-2,6-dione;oxolane.

Molecular Properties

Compound Nameoctane-2,6-dione;oxolane
PubChem CID174943370
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameoctane-2,6-dione;oxolane
SMILESC1CCOC1.CCC(=O)CCCC(C)=O
InChIInChI=1S/C8H14O2.C4H8O/c1-3-8(10)6-4-5-7(2)9;1-2-4-5-3-1/h3-6H2,1-2H3;1-4H2
InChIKeyHSVWOIYXGJSHIF-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of octane-2,6-dione;oxolane?
The IUPAC name of octane-2,6-dione;oxolane (CID 174943370) is octane-2,6-dione;oxolane.
What is the SMILES notation for octane-2,6-dione;oxolane?
The canonical SMILES for octane-2,6-dione;oxolane is C1CCOC1.CCC(=O)CCCC(C)=O.
What is the InChIKey of octane-2,6-dione;oxolane?
The InChIKey is HSVWOIYXGJSHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H8O/c1-3-8(10)6-4-5-7(2)9;1-2-4-5-3-1/h3-6H2,1-2H3;1-4H2.
What are the key properties of octane-2,6-dione;oxolane?
octane-2,6-dione;oxolane has a molecular weight of 214.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane-2,6-dione;oxolane is sourced from PubChem (CID 174943370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).