6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one

C12H19ClO4 — CID 123260317

IUPAC6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one
SMILESO=C1CC(OC2CCCCO2)CC(CCCl)O1
InChIInChI=1S/C12H19ClO4/c13-5-4-9-7-10(8-11(14)16-9)17-12-3-1-2-6-15-12/h9-10,12H,1-8H2
InChIKeyZHRUCXQOUQSIMG-UHFFFAOYSA-N
MW262.73 g/mol
LogP2.23
Rot. Bonds4

About 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one

6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one (PubChem CID 123260317) has the molecular formula C12H19ClO4 and a molecular weight of 262.73 g/mol. Its IUPAC name is 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one.

Molecular Properties

Compound Name6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one
PubChem CID123260317
Molecular FormulaC12H19ClO4
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC Name6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one
SMILESO=C1CC(OC2CCCCO2)CC(CCCl)O1
InChIInChI=1S/C12H19ClO4/c13-5-4-9-7-10(8-11(14)16-9)17-12-3-1-2-6-15-12/h9-10,12H,1-8H2
InChIKeyZHRUCXQOUQSIMG-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one
CID 77459832
(4S)-4-(oxan-2-yloxy)oxolan-2-one
CID 139705709
(3S,4S,6R)-3-hexyl-4-(oxan-2-yloxy)-6-undecyloxan-2-one
CID 11015653
2-(oxetan-3-yloxy)oxane
CID 54083112
(4S)-4-(oxan-2-yloxy)pyrrolidin-2-one
CID 141338293
2-cycloheptyloxyoxane
CID 11735764
(3aR,5R,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 73357579
(3aR,6aS)-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67875628
(3aR,5S,6aS)-4-morpholin-4-yl-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70579357
3-(oxan-2-yloxy)cyclobutan-1-ol
CID 155584587
trans-(1R,3R)-2-imino-5-(oxan-2-yloxy)cyclohexane-1,3-diol
CID 89143909
(3aS,4S,5S,6aR)-5-(oxan-2-yloxy)-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22815878

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one?
The IUPAC name of 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one (CID 123260317) is 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one.
What is the SMILES notation for 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one?
The canonical SMILES for 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one is O=C1CC(OC2CCCCO2)CC(CCCl)O1.
What is the InChIKey of 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one?
The InChIKey is ZHRUCXQOUQSIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO4/c13-5-4-9-7-10(8-11(14)16-9)17-12-3-1-2-6-15-12/h9-10,12H,1-8H2.
What are the key properties of 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one?
6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one has a molecular weight of 262.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-4-(oxan-2-yloxy)oxan-2-one is sourced from PubChem (CID 123260317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).