oxan-2-one;oxolane

C9H16O3 — CID 175239031

IUPACoxan-2-one;oxolane
SMILESC1CCOC1.O=C1CCCCO1
InChIInChI=1S/C5H8O2.C4H8O/c6-5-3-1-2-4-7-5;1-2-4-5-3-1/h1-4H2;1-4H2
InChIKeyCDSDPNGNCIMWEL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds

About oxan-2-one;oxolane

oxan-2-one;oxolane (PubChem CID 175239031) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is oxan-2-one;oxolane.

Molecular Properties

Compound Nameoxan-2-one;oxolane
PubChem CID175239031
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameoxan-2-one;oxolane
SMILESC1CCOC1.O=C1CCCCO1
InChIInChI=1S/C5H8O2.C4H8O/c6-5-3-1-2-4-7-5;1-2-4-5-3-1/h1-4H2;1-4H2
InChIKeyCDSDPNGNCIMWEL-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-2-one;oxolane?
The IUPAC name of oxan-2-one;oxolane (CID 175239031) is oxan-2-one;oxolane.
What is the SMILES notation for oxan-2-one;oxolane?
The canonical SMILES for oxan-2-one;oxolane is C1CCOC1.O=C1CCCCO1.
What is the InChIKey of oxan-2-one;oxolane?
The InChIKey is CDSDPNGNCIMWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H8O/c6-5-3-1-2-4-7-5;1-2-4-5-3-1/h1-4H2;1-4H2.
What are the key properties of oxan-2-one;oxolane?
oxan-2-one;oxolane has a molecular weight of 172.22 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-one;oxolane is sourced from PubChem (CID 175239031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).