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

C13H20O3 — CID 175154206

IUPAC3-(1-phenylbutoxy)propane-1,2-diol
SMILESCCCC(OCC(O)CO)c1ccccc1
InChIInChI=1S/C13H20O3/c1-2-6-13(16-10-12(15)9-14)11-7-4-3-5-8-11/h3-5,7-8,12-15H,2,6,9-10H2,1H3
InChIKeyKOHWGJWONSEWAS-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds7

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

3-(1-phenylbutoxy)propane-1,2-diol (PubChem CID 175154206) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(1-phenylbutoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(1-phenylbutoxy)propane-1,2-diol
PubChem CID175154206
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-(1-phenylbutoxy)propane-1,2-diol
SMILESCCCC(OCC(O)CO)c1ccccc1
InChIInChI=1S/C13H20O3/c1-2-6-13(16-10-12(15)9-14)11-7-4-3-5-8-11/h3-5,7-8,12-15H,2,6,9-10H2,1H3
InChIKeyKOHWGJWONSEWAS-UHFFFAOYSA-N
XLogP1.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-phenylpropoxy)propane-1,2-diol
CID 134964704
1-(1-phenylbutoxy)propan-2-ol
CID 139655590
2-[2-[2-(1-phenylbutoxy)ethoxy]ethoxy]ethanol
CID 139655568
1-pentoxybutylbenzene
CID 173061669
2-(1-phenylbutoxymethyl)phenol
CID 67179577
(2R)-2-ethoxy-2-phenylethanol
CID 10654619
3-phenylhexane-1,2-diol
CID 139772655
(2R)-2-[[(1S)-1-phenylbutoxy]methyl]oxirane
CID 124508039
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
[(1R)-1-ethenoxybutyl]benzene
CID 11469385
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
3-(1-hydroxy-2-phenylethoxy)propane-1,2-diol
CID 23498170

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylbutoxy)propane-1,2-diol?
The IUPAC name of 3-(1-phenylbutoxy)propane-1,2-diol (CID 175154206) is 3-(1-phenylbutoxy)propane-1,2-diol.
What is the SMILES notation for 3-(1-phenylbutoxy)propane-1,2-diol?
The canonical SMILES for 3-(1-phenylbutoxy)propane-1,2-diol is CCCC(OCC(O)CO)c1ccccc1.
What is the InChIKey of 3-(1-phenylbutoxy)propane-1,2-diol?
The InChIKey is KOHWGJWONSEWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-6-13(16-10-12(15)9-14)11-7-4-3-5-8-11/h3-5,7-8,12-15H,2,6,9-10H2,1H3.
What are the key properties of 3-(1-phenylbutoxy)propane-1,2-diol?
3-(1-phenylbutoxy)propane-1,2-diol has a molecular weight of 224.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylbutoxy)propane-1,2-diol is sourced from PubChem (CID 175154206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).