oxan-4-ylmethyl oxane-4-carboxylate

C12H20O4 — CID 67654592

IUPACoxan-4-ylmethyl oxane-4-carboxylate
SMILESO=C(OCC1CCOCC1)C1CCOCC1
InChIInChI=1S/C12H20O4/c13-12(11-3-7-15-8-4-11)16-9-10-1-5-14-6-2-10/h10-11H,1-9H2
InChIKeyLKUBHHALTGWSIZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.38
Rot. Bonds3

About oxan-4-ylmethyl oxane-4-carboxylate

oxan-4-ylmethyl oxane-4-carboxylate (PubChem CID 67654592) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is oxan-4-ylmethyl oxane-4-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl oxane-4-carboxylate
PubChem CID67654592
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameoxan-4-ylmethyl oxane-4-carboxylate
SMILESO=C(OCC1CCOCC1)C1CCOCC1
InChIInChI=1S/C12H20O4/c13-12(11-3-7-15-8-4-11)16-9-10-1-5-14-6-2-10/h10-11H,1-9H2
InChIKeyLKUBHHALTGWSIZ-UHFFFAOYSA-N
XLogP1.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl oxane-4-carboxylate?
The IUPAC name of oxan-4-ylmethyl oxane-4-carboxylate (CID 67654592) is oxan-4-ylmethyl oxane-4-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl oxane-4-carboxylate?
The canonical SMILES for oxan-4-ylmethyl oxane-4-carboxylate is O=C(OCC1CCOCC1)C1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl oxane-4-carboxylate?
The InChIKey is LKUBHHALTGWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c13-12(11-3-7-15-8-4-11)16-9-10-1-5-14-6-2-10/h10-11H,1-9H2.
What are the key properties of oxan-4-ylmethyl oxane-4-carboxylate?
oxan-4-ylmethyl oxane-4-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl oxane-4-carboxylate is sourced from PubChem (CID 67654592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).