3-(2-phenylethoxy)propane-1,2-diol

C11H16O3 — CID 3030881

IUPAC3-(2-phenylethoxy)propane-1,2-diol
SMILESOCC(O)COCCc1ccccc1
InChIInChI=1S/C11H16O3/c12-8-11(13)9-14-7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2
InChIKeyXCUXNHVHTMFMLJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.60
Rot. Bonds6

About 3-(2-phenylethoxy)propane-1,2-diol

3-(2-phenylethoxy)propane-1,2-diol (PubChem CID 3030881) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-phenylethoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-phenylethoxy)propane-1,2-diol
PubChem CID3030881
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2-phenylethoxy)propane-1,2-diol
SMILESOCC(O)COCCc1ccccc1
InChIInChI=1S/C11H16O3/c12-8-11(13)9-14-7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2
InChIKeyXCUXNHVHTMFMLJ-UHFFFAOYSA-N
XLogP0.60
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)propane-1,2-diol?
The IUPAC name of 3-(2-phenylethoxy)propane-1,2-diol (CID 3030881) is 3-(2-phenylethoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2-phenylethoxy)propane-1,2-diol?
The canonical SMILES for 3-(2-phenylethoxy)propane-1,2-diol is OCC(O)COCCc1ccccc1.
What is the InChIKey of 3-(2-phenylethoxy)propane-1,2-diol?
The InChIKey is XCUXNHVHTMFMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c12-8-11(13)9-14-7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2.
What are the key properties of 3-(2-phenylethoxy)propane-1,2-diol?
3-(2-phenylethoxy)propane-1,2-diol has a molecular weight of 196.25 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)propane-1,2-diol is sourced from PubChem (CID 3030881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).