1-phenoxypropane-1,2-diol

C9H12O3 — CID 22140567

IUPAC1-phenoxypropane-1,2-diol
SMILESCC(O)C(O)Oc1ccccc1
InChIInChI=1S/C9H12O3/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-7,9-11H,1H3
InChIKeyAQZGYPVAZWNDHV-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.76
Rot. Bonds3

About 1-phenoxypropane-1,2-diol

1-phenoxypropane-1,2-diol (PubChem CID 22140567) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-phenoxypropane-1,2-diol.

Molecular Properties

Compound Name1-phenoxypropane-1,2-diol
PubChem CID22140567
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-phenoxypropane-1,2-diol
SMILESCC(O)C(O)Oc1ccccc1
InChIInChI=1S/C9H12O3/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-7,9-11H,1H3
InChIKeyAQZGYPVAZWNDHV-UHFFFAOYSA-N
XLogP0.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenylphenoxy)propane-1,2-diol
CID 141410322
1-phenoxybutane-1,2-diol
CID 19866542
1-phenoxyethanol
CID 66611531
1-phenoxyethanol;trihydrate
CID 175915128
chloroform;1-phenoxyethanol
CID 160851082
anisole;1-phenoxyethanol
CID 143208941
1-methoxyethoxybenzene
CID 18188895
[(1R)-1-fluoroethoxy]benzene
CID 175733278
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
trihydroxy(phenoxy)phosphanium
CID 11592959
dimethyl(diphenoxy)phosphanium
CID 118068912
magnesium;1-phenoxyethanol;sulfate
CID 159781449

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypropane-1,2-diol?
The IUPAC name of 1-phenoxypropane-1,2-diol (CID 22140567) is 1-phenoxypropane-1,2-diol.
What is the SMILES notation for 1-phenoxypropane-1,2-diol?
The canonical SMILES for 1-phenoxypropane-1,2-diol is CC(O)C(O)Oc1ccccc1.
What is the InChIKey of 1-phenoxypropane-1,2-diol?
The InChIKey is AQZGYPVAZWNDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-7,9-11H,1H3.
What are the key properties of 1-phenoxypropane-1,2-diol?
1-phenoxypropane-1,2-diol has a molecular weight of 168.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypropane-1,2-diol is sourced from PubChem (CID 22140567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).