2-(2-formylphenoxy)acetic acid;hydrate

C9H10O5 — CID 172655034

IUPAC2-(2-formylphenoxy)acetic acid;hydrate
SMILESO.O=Cc1ccccc1OCC(=O)O
InChIInChI=1S/C9H8O4.H2O/c10-5-7-3-1-2-4-8(7)13-6-9(11)12;/h1-5H,6H2,(H,11,12);1H2
InChIKeyXRABQYODNYSSKW-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.14
Rot. Bonds4

About 2-(2-formylphenoxy)acetic acid;hydrate

2-(2-formylphenoxy)acetic acid;hydrate (PubChem CID 172655034) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-(2-formylphenoxy)acetic acid;hydrate.

Molecular Properties

Compound Name2-(2-formylphenoxy)acetic acid;hydrate
PubChem CID172655034
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2-(2-formylphenoxy)acetic acid;hydrate
SMILESO.O=Cc1ccccc1OCC(=O)O
InChIInChI=1S/C9H8O4.H2O/c10-5-7-3-1-2-4-8(7)13-6-9(11)12;/h1-5H,6H2,(H,11,12);1H2
InChIKeyXRABQYODNYSSKW-UHFFFAOYSA-N
XLogP0.14
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-diformylphenoxy)acetic acid
CID 163373860
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
methyl 2-(2-formylphenoxy)acetate
CID 5151625
2-[(E)-4-oxo-2-phenylpent-2-enoxy]benzaldehyde
CID 101421185
2-[2-[(E)-but-1-enyl]phenoxy]acetic acid
CID 5354871
2-[2-(3-amino-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 169482271
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-[2-(4-chlorobut-1-enyl)phenoxy]acetic acid
CID 170499701
N-(cyanomethyl)-2-(2-formylphenoxy)-N-phenylacetamide
CID 30834008
2-(2-formylphenoxy)-N-phenyl-N-propan-2-ylacetamide
CID 54857035
2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzaldehyde
CID 4992160

Frequently Asked Questions

What is the IUPAC name of 2-(2-formylphenoxy)acetic acid;hydrate?
The IUPAC name of 2-(2-formylphenoxy)acetic acid;hydrate (CID 172655034) is 2-(2-formylphenoxy)acetic acid;hydrate.
What is the SMILES notation for 2-(2-formylphenoxy)acetic acid;hydrate?
The canonical SMILES for 2-(2-formylphenoxy)acetic acid;hydrate is O.O=Cc1ccccc1OCC(=O)O.
What is the InChIKey of 2-(2-formylphenoxy)acetic acid;hydrate?
The InChIKey is XRABQYODNYSSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.H2O/c10-5-7-3-1-2-4-8(7)13-6-9(11)12;/h1-5H,6H2,(H,11,12);1H2.
What are the key properties of 2-(2-formylphenoxy)acetic acid;hydrate?
2-(2-formylphenoxy)acetic acid;hydrate has a molecular weight of 198.17 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylphenoxy)acetic acid;hydrate is sourced from PubChem (CID 172655034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).