2-phenylacetic acid;dihydrate

C8H12O4 — CID 168967514

IUPAC2-phenylacetic acid;dihydrate
SMILESO.O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.2H2O/c9-8(10)6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,9,10);2*1H2
InChIKeyWEPKAHJOXWNVQS-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.34
Rot. Bonds2

About 2-phenylacetic acid;dihydrate

2-phenylacetic acid;dihydrate (PubChem CID 168967514) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-phenylacetic acid;dihydrate.

Molecular Properties

Compound Name2-phenylacetic acid;dihydrate
PubChem CID168967514
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-phenylacetic acid;dihydrate
SMILESO.O.O=C(O)Cc1ccccc1
InChIInChI=1S/C8H8O2.2H2O/c9-8(10)6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,9,10);2*1H2
InChIKeyWEPKAHJOXWNVQS-UHFFFAOYSA-N
XLogP-0.34
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
tris(2-phenylacetic acid);rhodium
CID 11168112
calcium;hydride;2-phenylacetic acid
CID 173132712
formaldehyde;2-phenylacetic acid
CID 70638018
naphthalene;2-phenylacetic acid
CID 174965541
2-phenylacetic acid;propanedioic acid
CID 159349511
chloro hypochlorite;2-phenylacetic acid
CID 174297587
furan-2,5-dione;2-phenylacetic acid
CID 174828276
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
N-ethylethanamine;2-phenylacetic acid
CID 143630479
1,1-difluorocyclopropane;2-phenylacetic acid
CID 165403189

Frequently Asked Questions

What is the IUPAC name of 2-phenylacetic acid;dihydrate?
The IUPAC name of 2-phenylacetic acid;dihydrate (CID 168967514) is 2-phenylacetic acid;dihydrate.
What is the SMILES notation for 2-phenylacetic acid;dihydrate?
The canonical SMILES for 2-phenylacetic acid;dihydrate is O.O.O=C(O)Cc1ccccc1.
What is the InChIKey of 2-phenylacetic acid;dihydrate?
The InChIKey is WEPKAHJOXWNVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.2H2O/c9-8(10)6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,9,10);2*1H2.
What are the key properties of 2-phenylacetic acid;dihydrate?
2-phenylacetic acid;dihydrate has a molecular weight of 172.18 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylacetic acid;dihydrate is sourced from PubChem (CID 168967514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).