ethyl 2-phenylacetate;hydrate

C10H14O3 — CID 141257001

IUPACethyl 2-phenylacetate;hydrate
SMILESCCOC(=O)Cc1ccccc1.O
InChIInChI=1S/C10H12O2.H2O/c1-2-12-10(11)8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;1H2
InChIKeyQEBGGHNCRYTLEV-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.97
Rot. Bonds3

About ethyl 2-phenylacetate;hydrate

ethyl 2-phenylacetate;hydrate (PubChem CID 141257001) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-phenylacetate;hydrate.

Molecular Properties

Compound Nameethyl 2-phenylacetate;hydrate
PubChem CID141257001
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-phenylacetate;hydrate
SMILESCCOC(=O)Cc1ccccc1.O
InChIInChI=1S/C10H12O2.H2O/c1-2-12-10(11)8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;1H2
InChIKeyQEBGGHNCRYTLEV-UHFFFAOYSA-N
XLogP0.97
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-phenylacetate
CID 7590
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520
CID 57459210
CID 57459210
1-ethoxyethenyl 2-phenylacetate
CID 11264222
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
triethyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186027
acetyloxymethyl 2-phenylacetate
CID 121486345
ethyl 2-[4-(phenylmethoxycarbonylcarbamoyl)phenyl]acetate
CID 70059375
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
(2-phenylacetyl) propanoate
CID 91029268
ethyl carbamate;2-phenylacetic acid
CID 153376104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylacetate;hydrate?
The IUPAC name of ethyl 2-phenylacetate;hydrate (CID 141257001) is ethyl 2-phenylacetate;hydrate.
What is the SMILES notation for ethyl 2-phenylacetate;hydrate?
The canonical SMILES for ethyl 2-phenylacetate;hydrate is CCOC(=O)Cc1ccccc1.O.
What is the InChIKey of ethyl 2-phenylacetate;hydrate?
The InChIKey is QEBGGHNCRYTLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.H2O/c1-2-12-10(11)8-9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;1H2.
What are the key properties of ethyl 2-phenylacetate;hydrate?
ethyl 2-phenylacetate;hydrate has a molecular weight of 182.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylacetate;hydrate is sourced from PubChem (CID 141257001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).