3-(4-methyl-3-propylphenoxy)propane-1,2-diol

C13H20O3 — CID 53439734

IUPAC3-(4-methyl-3-propylphenoxy)propane-1,2-diol
SMILESCCCc1cc(OCC(O)CO)ccc1C
InChIInChI=1S/C13H20O3/c1-3-4-11-7-13(6-5-10(11)2)16-9-12(15)8-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3
InChIKeyLCRKFKIPPWYCQH-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.68
Rot. Bonds6

About 3-(4-methyl-3-propylphenoxy)propane-1,2-diol

3-(4-methyl-3-propylphenoxy)propane-1,2-diol (PubChem CID 53439734) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-(4-methyl-3-propylphenoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-methyl-3-propylphenoxy)propane-1,2-diol
PubChem CID53439734
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-(4-methyl-3-propylphenoxy)propane-1,2-diol
SMILESCCCc1cc(OCC(O)CO)ccc1C
InChIInChI=1S/C13H20O3/c1-3-4-11-7-13(6-5-10(11)2)16-9-12(15)8-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3
InChIKeyLCRKFKIPPWYCQH-UHFFFAOYSA-N
XLogP1.68
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-butyl-4-methylphenoxy)propane-1,2-diol
CID 57092257
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
CID 154112180
3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
CID 18362183
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-[4-[[4-(2,3-dihydroxypropoxy)-2-prop-2-enylphenyl]methyl]-3-prop-2-enylphenoxy]propane-1,2-diol
CID 58219585
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
3-[4-[1-(propylamino)propyl]phenoxy]propane-1,2-diol
CID 82850496
3-[4-[N-[4-(2,3-dihydroxypropoxy)phenyl]-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenoxy]propane-1,2-diol
CID 58892559

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-propylphenoxy)propane-1,2-diol?
The IUPAC name of 3-(4-methyl-3-propylphenoxy)propane-1,2-diol (CID 53439734) is 3-(4-methyl-3-propylphenoxy)propane-1,2-diol.
What is the SMILES notation for 3-(4-methyl-3-propylphenoxy)propane-1,2-diol?
The canonical SMILES for 3-(4-methyl-3-propylphenoxy)propane-1,2-diol is CCCc1cc(OCC(O)CO)ccc1C.
What is the InChIKey of 3-(4-methyl-3-propylphenoxy)propane-1,2-diol?
The InChIKey is LCRKFKIPPWYCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-11-7-13(6-5-10(11)2)16-9-12(15)8-14/h5-7,12,14-15H,3-4,8-9H2,1-2H3.
What are the key properties of 3-(4-methyl-3-propylphenoxy)propane-1,2-diol?
3-(4-methyl-3-propylphenoxy)propane-1,2-diol has a molecular weight of 224.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-propylphenoxy)propane-1,2-diol is sourced from PubChem (CID 53439734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).