3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one

C12H18O4 — CID 24788000

IUPAC3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one
SMILESCC1CC(CCC2CCCOC2=O)C(=O)O1
InChIInChI=1S/C12H18O4/c1-8-7-10(12(14)16-8)5-4-9-3-2-6-15-11(9)13/h8-10H,2-7H2,1H3
InChIKeyPYRCFWGSOCNSJS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.67
Rot. Bonds3

About 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one

3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one (PubChem CID 24788000) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one.

Molecular Properties

Compound Name3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one
PubChem CID24788000
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one
SMILESCC1CC(CCC2CCCOC2=O)C(=O)O1
InChIInChI=1S/C12H18O4/c1-8-7-10(12(14)16-8)5-4-9-3-2-6-15-11(9)13/h8-10H,2-7H2,1H3
InChIKeyPYRCFWGSOCNSJS-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
alpha-Hexyl-gamma-butyrolactone
CID 86736
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
2H-Pyran-2-one, tetrahydro-5-pentyl-
CID 59609863
2(3H)-Furanone, 3-heptyldihydro-
CID 102914
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
3-Dodecyldihydro-2(3H)-furanone, (+-)-
CID 166406
2(3H)-Furanone, dihydro-3-pentyl-
CID 559675
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-(-)-
CID 11105597

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one?
The IUPAC name of 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one (CID 24788000) is 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one.
What is the SMILES notation for 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one?
The canonical SMILES for 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one is CC1CC(CCC2CCCOC2=O)C(=O)O1.
What is the InChIKey of 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one?
The InChIKey is PYRCFWGSOCNSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8-7-10(12(14)16-8)5-4-9-3-2-6-15-11(9)13/h8-10H,2-7H2,1H3.
What are the key properties of 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one?
3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one has a molecular weight of 226.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-2-oxooxolan-3-yl)ethyl]oxan-2-one is sourced from PubChem (CID 24788000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).