2-(oxan-4-yl)propane-1,3-diol

C8H16O3 — CID 117239470

IUPAC2-(oxan-4-yl)propane-1,3-diol
SMILESOCC(CO)C1CCOCC1
InChIInChI=1S/C8H16O3/c9-5-8(6-10)7-1-3-11-4-2-7/h7-10H,1-6H2
InChIKeyQMHJKMDFKZKBJR-UHFFFAOYSA-N
MW160.21 g/mol
LogP0.01
Rot. Bonds3

About 2-(oxan-4-yl)propane-1,3-diol

2-(oxan-4-yl)propane-1,3-diol (PubChem CID 117239470) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 2-(oxan-4-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-(oxan-4-yl)propane-1,3-diol
PubChem CID117239470
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name2-(oxan-4-yl)propane-1,3-diol
SMILESOCC(CO)C1CCOCC1
InChIInChI=1S/C8H16O3/c9-5-8(6-10)7-1-3-11-4-2-7/h7-10H,1-6H2
InChIKeyQMHJKMDFKZKBJR-UHFFFAOYSA-N
XLogP0.01
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)propane-1,3-diol?
The IUPAC name of 2-(oxan-4-yl)propane-1,3-diol (CID 117239470) is 2-(oxan-4-yl)propane-1,3-diol.
What is the SMILES notation for 2-(oxan-4-yl)propane-1,3-diol?
The canonical SMILES for 2-(oxan-4-yl)propane-1,3-diol is OCC(CO)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)propane-1,3-diol?
The InChIKey is QMHJKMDFKZKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c9-5-8(6-10)7-1-3-11-4-2-7/h7-10H,1-6H2.
What are the key properties of 2-(oxan-4-yl)propane-1,3-diol?
2-(oxan-4-yl)propane-1,3-diol has a molecular weight of 160.21 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)propane-1,3-diol is sourced from PubChem (CID 117239470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).