ethane-1,2-diol;2-phenylpropanoic acid

C11H16O4 — CID 175461834

IUPACethane-1,2-diol;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.OCCO
InChIInChI=1S/C9H10O2.C2H6O2/c1-7(9(10)11)8-5-3-2-4-6-8;3-1-2-4/h2-7H,1H3,(H,10,11);3-4H,1-2H2
InChIKeyNMVOIUJWLRJHGM-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.85
Rot. Bonds3

About ethane-1,2-diol;2-phenylpropanoic acid

ethane-1,2-diol;2-phenylpropanoic acid (PubChem CID 175461834) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethane-1,2-diol;2-phenylpropanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2-phenylpropanoic acid
PubChem CID175461834
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethane-1,2-diol;2-phenylpropanoic acid
SMILESCC(C(=O)O)c1ccccc1.OCCO
InChIInChI=1S/C9H10O2.C2H6O2/c1-7(9(10)11)8-5-3-2-4-6-8;3-1-2-4/h2-7H,1H3,(H,10,11);3-4H,1-2H2
InChIKeyNMVOIUJWLRJHGM-UHFFFAOYSA-N
XLogP0.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
ethoxyethane;2-phenylpropanoic acid
CID 174766454
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-amino-4-hydroxy-3,3-dimethylbutanoic acid;2-phenylpropanoic acid
CID 159816827
2-[4-[(3-hydroxy-2-phenylpropanoyl)amino]phenyl]propanoic acid
CID 70598523
2-[4-(1-phenylethoxymethyl)phenyl]propanoic acid
CID 105344853
2-(4-phenylsulfanylphenyl)propanoic acid
CID 67801946
2-(4-phenoxyphenyl)propanoic acid
CID 527817

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-phenylpropanoic acid?
The IUPAC name of ethane-1,2-diol;2-phenylpropanoic acid (CID 175461834) is ethane-1,2-diol;2-phenylpropanoic acid.
What is the SMILES notation for ethane-1,2-diol;2-phenylpropanoic acid?
The canonical SMILES for ethane-1,2-diol;2-phenylpropanoic acid is CC(C(=O)O)c1ccccc1.OCCO.
What is the InChIKey of ethane-1,2-diol;2-phenylpropanoic acid?
The InChIKey is NMVOIUJWLRJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C2H6O2/c1-7(9(10)11)8-5-3-2-4-6-8;3-1-2-4/h2-7H,1H3,(H,10,11);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-phenylpropanoic acid?
ethane-1,2-diol;2-phenylpropanoic acid has a molecular weight of 212.24 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-phenylpropanoic acid is sourced from PubChem (CID 175461834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).