oxan-2-one;oxolan-2-one

C9H14O4 — CID 67894144

IUPACoxan-2-one;oxolan-2-one
SMILESO=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C5H8O2.C4H6O2/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h1-4H2;1-3H2
InChIKeyVUQCHHHVRHCENT-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.04
Rot. Bonds

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

oxan-2-one;oxolan-2-one (PubChem CID 67894144) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is oxan-2-one;oxolan-2-one.

Molecular Properties

Compound Nameoxan-2-one;oxolan-2-one
PubChem CID67894144
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameoxan-2-one;oxolan-2-one
SMILESO=C1CCCCO1.O=C1CCCO1
InChIInChI=1S/C5H8O2.C4H6O2/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h1-4H2;1-3H2
InChIKeyVUQCHHHVRHCENT-UHFFFAOYSA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-2-one;oxolan-2-one?
The IUPAC name of oxan-2-one;oxolan-2-one (CID 67894144) is oxan-2-one;oxolan-2-one.
What is the SMILES notation for oxan-2-one;oxolan-2-one?
The canonical SMILES for oxan-2-one;oxolan-2-one is O=C1CCCCO1.O=C1CCCO1.
What is the InChIKey of oxan-2-one;oxolan-2-one?
The InChIKey is VUQCHHHVRHCENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6O2/c6-5-3-1-2-4-7-5;5-4-2-1-3-6-4/h1-4H2;1-3H2.
What are the key properties of oxan-2-one;oxolan-2-one?
oxan-2-one;oxolan-2-one has a molecular weight of 186.21 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-one;oxolan-2-one is sourced from PubChem (CID 67894144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).