3-(oxan-2-yl)oxolan-2-one

C9H14O3 — CID 134846959

IUPAC3-(oxan-2-yl)oxolan-2-one
SMILESO=C1OCCC1C1CCCCO1
InChIInChI=1S/C9H14O3/c10-9-7(4-6-12-9)8-3-1-2-5-11-8/h7-8H,1-6H2
InChIKeyOKTHVOCMYNCWGR-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.12
Rot. Bonds1

About 3-(oxan-2-yl)oxolan-2-one

3-(oxan-2-yl)oxolan-2-one (PubChem CID 134846959) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-(oxan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(oxan-2-yl)oxolan-2-one
PubChem CID134846959
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-(oxan-2-yl)oxolan-2-one
SMILESO=C1OCCC1C1CCCCO1
InChIInChI=1S/C9H14O3/c10-9-7(4-6-12-9)8-3-1-2-5-11-8/h7-8H,1-6H2
InChIKeyOKTHVOCMYNCWGR-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-(-)-
CID 11105597
10-Methyldodecan-4-olide
CID 21778195
Dihydro-4-methyl-5-(3-methylbutyl)-2(3H)-furanone
CID 110667
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
5-Butyl-4-methyldihydro-2(3H)-furanone, cis-(-)-
CID 11094871
Diethyl tetrahydrofurfurylmalonate
CID 3015896

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yl)oxolan-2-one?
The IUPAC name of 3-(oxan-2-yl)oxolan-2-one (CID 134846959) is 3-(oxan-2-yl)oxolan-2-one.
What is the SMILES notation for 3-(oxan-2-yl)oxolan-2-one?
The canonical SMILES for 3-(oxan-2-yl)oxolan-2-one is O=C1OCCC1C1CCCCO1.
What is the InChIKey of 3-(oxan-2-yl)oxolan-2-one?
The InChIKey is OKTHVOCMYNCWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-9-7(4-6-12-9)8-3-1-2-5-11-8/h7-8H,1-6H2.
What are the key properties of 3-(oxan-2-yl)oxolan-2-one?
3-(oxan-2-yl)oxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)oxolan-2-one is sourced from PubChem (CID 134846959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).