4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol

C12H16O6 — CID 175368400

IUPAC4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol
SMILESO=Cc1ccc(C(=O)O)cc1.OCCOCCO
InChIInChI=1S/C8H6O3.C4H10O3/c9-5-6-1-3-7(4-2-6)8(10)11;5-1-3-7-4-2-6/h1-5H,(H,10,11);5-6H,1-4H2
InChIKeyXJWUGFDBQPXPBC-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.18
Rot. Bonds6

About 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol

4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol (PubChem CID 175368400) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Name4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol
PubChem CID175368400
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol
SMILESO=Cc1ccc(C(=O)O)cc1.OCCOCCO
InChIInChI=1S/C8H6O3.C4H10O3/c9-5-6-1-3-7(4-2-6)8(10)11;5-1-3-7-4-2-6/h1-5H,(H,10,11);5-6H,1-4H2
InChIKeyXJWUGFDBQPXPBC-UHFFFAOYSA-N
XLogP0.18
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azanium 4-formylbenzoic acid
CID 21271797
2-(2-hydroxyethoxy)ethanol;bis(prop-2-enoic acid);terephthalic acid
CID 175831350
benzoic acid;2-(2-hydroxyethoxy)ethanol
CID 57375611
4-formylbenzoic acid;methoxymethane
CID 145138975
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
4-hydroxybutyl 4-formylbenzoate
CID 88931744
4-(4-formyl-N-(4-formylphenyl)anilino)benzoic acid
CID 87579958
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanol;4-phenylbenzaldehyde
CID 175290890
2-[bis(2-hydroxyethoxy)amino]oxyethanol;terephthalic acid
CID 70580984

Frequently Asked Questions

What is the IUPAC name of 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol (CID 175368400) is 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol is O=Cc1ccc(C(=O)O)cc1.OCCOCCO.
What is the InChIKey of 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol?
The InChIKey is XJWUGFDBQPXPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.C4H10O3/c9-5-6-1-3-7(4-2-6)8(10)11;5-1-3-7-4-2-6/h1-5H,(H,10,11);5-6H,1-4H2.
What are the key properties of 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol?
4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol has a molecular weight of 256.25 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzoic acid;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 175368400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).