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

C11H17ClO4 — CID 77459832

IUPAC6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one
SMILESO=C1CC(OC2CCCCO2)CC(CCl)O1
InChIInChI=1S/C11H17ClO4/c12-7-9-5-8(6-10(13)15-9)16-11-3-1-2-4-14-11/h8-9,11H,1-7H2
InChIKeyUEDGTYIMBOFVNR-UHFFFAOYSA-N
MW248.71 g/mol
LogP1.84
Rot. Bonds3

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

6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one (PubChem CID 77459832) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one.

Molecular Properties

Compound Name6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one
PubChem CID77459832
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Name6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one
SMILESO=C1CC(OC2CCCCO2)CC(CCl)O1
InChIInChI=1S/C11H17ClO4/c12-7-9-5-8(6-10(13)15-9)16-11-3-1-2-4-14-11/h8-9,11H,1-7H2
InChIKeyUEDGTYIMBOFVNR-UHFFFAOYSA-N
XLogP1.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one?
The IUPAC name of 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one (CID 77459832) is 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one.
What is the SMILES notation for 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one?
The canonical SMILES for 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one is O=C1CC(OC2CCCCO2)CC(CCl)O1.
What is the InChIKey of 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one?
The InChIKey is UEDGTYIMBOFVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO4/c12-7-9-5-8(6-10(13)15-9)16-11-3-1-2-4-14-11/h8-9,11H,1-7H2.
What are the key properties of 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one?
6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one has a molecular weight of 248.71 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-4-(oxan-2-yloxy)oxan-2-one is sourced from PubChem (CID 77459832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).