2-[(4-methoxyphenyl)methyl]propane-1,3-diol

C11H16O3 — CID 11008852

IUPAC2-[(4-methoxyphenyl)methyl]propane-1,3-diol
SMILESCOc1ccc(CC(CO)CO)cc1
InChIInChI=1S/C11H16O3/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10,12-13H,6-8H2,1H3
InChIKeyPPLPWTINDIVJDC-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.84
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]propane-1,3-diol

2-[(4-methoxyphenyl)methyl]propane-1,3-diol (PubChem CID 11008852) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]propane-1,3-diol
PubChem CID11008852
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-[(4-methoxyphenyl)methyl]propane-1,3-diol
SMILESCOc1ccc(CC(CO)CO)cc1
InChIInChI=1S/C11H16O3/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10,12-13H,6-8H2,1H3
InChIKeyPPLPWTINDIVJDC-UHFFFAOYSA-N
XLogP0.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
4-ethoxy-2-[(4-methoxyphenyl)methyl]butan-1-ol
CID 66058011
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
2-[(5-bromothiophen-2-yl)methyl]-3-(4-methoxyphenyl)propan-1-ol
CID 66059477
4-ethyl-2-[(4-methoxyphenyl)methyl]octan-1-ol
CID 66058427
2-[(4-methoxyphenyl)methyl]-3-(1,3-thiazol-5-yl)propan-1-ol
CID 112645241
2-[(4-methoxyphenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66059687
1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
CID 162097105
(2S)-2-amino-3-[4-(4-methoxyphenoxy)phenyl]propan-1-ol;hydrochloride
CID 24815980
2-[(4-methoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-ol
CID 66058016

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]propane-1,3-diol?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]propane-1,3-diol (CID 11008852) is 2-[(4-methoxyphenyl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]propane-1,3-diol?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]propane-1,3-diol is COc1ccc(CC(CO)CO)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]propane-1,3-diol?
The InChIKey is PPLPWTINDIVJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10,12-13H,6-8H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]propane-1,3-diol?
2-[(4-methoxyphenyl)methyl]propane-1,3-diol has a molecular weight of 196.25 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]propane-1,3-diol is sourced from PubChem (CID 11008852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).