ethane;oxan-2-one;oxolan-2-one

C13H26O4 — CID 157382783

IUPACethane;oxan-2-one;oxolan-2-one
SMILESCC.CC.O=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C5H8O2.C4H6O2.2C2H6/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;2*1-2/h1-4H2;1-3H2;2*1-2H3
InChIKeyBLBTZEPQNPDBAL-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.09
Rot. Bonds

About ethane;oxan-2-one;oxolan-2-one

ethane;oxan-2-one;oxolan-2-one (PubChem CID 157382783) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is ethane;oxan-2-one;oxolan-2-one.

Molecular Properties

Compound Nameethane;oxan-2-one;oxolan-2-one
PubChem CID157382783
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Nameethane;oxan-2-one;oxolan-2-one
SMILESCC.CC.O=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C5H8O2.C4H6O2.2C2H6/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;2*1-2/h1-4H2;1-3H2;2*1-2H3
InChIKeyBLBTZEPQNPDBAL-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;oxan-2-one;oxolan-2-one?
The IUPAC name of ethane;oxan-2-one;oxolan-2-one (CID 157382783) is ethane;oxan-2-one;oxolan-2-one.
What is the SMILES notation for ethane;oxan-2-one;oxolan-2-one?
The canonical SMILES for ethane;oxan-2-one;oxolan-2-one is CC.CC.O=C1CCCCO1.O=C1CCCO1.
What is the InChIKey of ethane;oxan-2-one;oxolan-2-one?
The InChIKey is BLBTZEPQNPDBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6O2.2C2H6/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4;2*1-2/h1-4H2;1-3H2;2*1-2H3.
What are the key properties of ethane;oxan-2-one;oxolan-2-one?
ethane;oxan-2-one;oxolan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxan-2-one;oxolan-2-one is sourced from PubChem (CID 157382783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).