2-phenylpropanoic acid;hydrate

C9H12O3 — CID 139796091

IUPAC2-phenylpropanoic acid;hydrate
SMILESCC(C(=O)O)c1ccccc1.O
InChIInChI=1S/C9H10O2.H2O/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);1H2
InChIKeyQMXBVYWNRFSKOA-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.05
Rot. Bonds2

About 2-phenylpropanoic acid;hydrate

2-phenylpropanoic acid;hydrate (PubChem CID 139796091) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-phenylpropanoic acid;hydrate.

Molecular Properties

Compound Name2-phenylpropanoic acid;hydrate
PubChem CID139796091
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-phenylpropanoic acid;hydrate
SMILESCC(C(=O)O)c1ccccc1.O
InChIInChI=1S/C9H10O2.H2O/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);1H2
InChIKeyQMXBVYWNRFSKOA-UHFFFAOYSA-N
XLogP1.05
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
ethoxyethane;2-phenylpropanoic acid
CID 174766454
2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
2-(4-phenoxyphenyl)propanoic acid
CID 527817
2-(4-phenylsulfanylphenyl)propanoic acid
CID 67801946
(2R)-2-(4-hydroxyphenyl)propanoic acid;(1S)-1-phenylethanamine
CID 162087543
2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid
CID 67709050
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropanoic acid;hydrate?
The IUPAC name of 2-phenylpropanoic acid;hydrate (CID 139796091) is 2-phenylpropanoic acid;hydrate.
What is the SMILES notation for 2-phenylpropanoic acid;hydrate?
The canonical SMILES for 2-phenylpropanoic acid;hydrate is CC(C(=O)O)c1ccccc1.O.
What is the InChIKey of 2-phenylpropanoic acid;hydrate?
The InChIKey is QMXBVYWNRFSKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.H2O/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);1H2.
What are the key properties of 2-phenylpropanoic acid;hydrate?
2-phenylpropanoic acid;hydrate has a molecular weight of 168.19 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropanoic acid;hydrate is sourced from PubChem (CID 139796091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).