3-ethylfuran-2-carbaldehyde;hydrate

C7H10O3 — CID 87415934

IUPAC3-ethylfuran-2-carbaldehyde;hydrate
SMILESCCc1ccoc1C=O.O
InChIInChI=1S/C7H8O2.H2O/c1-2-6-3-4-9-7(6)5-8;/h3-5H,2H2,1H3;1H2
InChIKeyBQYHYMFMEXNGOD-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.83
Rot. Bonds2

About 3-ethylfuran-2-carbaldehyde;hydrate

3-ethylfuran-2-carbaldehyde;hydrate (PubChem CID 87415934) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 3-ethylfuran-2-carbaldehyde;hydrate.

Molecular Properties

Compound Name3-ethylfuran-2-carbaldehyde;hydrate
PubChem CID87415934
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name3-ethylfuran-2-carbaldehyde;hydrate
SMILESCCc1ccoc1C=O.O
InChIInChI=1S/C7H8O2.H2O/c1-2-6-3-4-9-7(6)5-8;/h3-5H,2H2,1H3;1H2
InChIKeyBQYHYMFMEXNGOD-UHFFFAOYSA-N
XLogP0.83
TPSA61.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylfuran-2-carbaldehyde;hydrate?
The IUPAC name of 3-ethylfuran-2-carbaldehyde;hydrate (CID 87415934) is 3-ethylfuran-2-carbaldehyde;hydrate.
What is the SMILES notation for 3-ethylfuran-2-carbaldehyde;hydrate?
The canonical SMILES for 3-ethylfuran-2-carbaldehyde;hydrate is CCc1ccoc1C=O.O.
What is the InChIKey of 3-ethylfuran-2-carbaldehyde;hydrate?
The InChIKey is BQYHYMFMEXNGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.H2O/c1-2-6-3-4-9-7(6)5-8;/h3-5H,2H2,1H3;1H2.
What are the key properties of 3-ethylfuran-2-carbaldehyde;hydrate?
3-ethylfuran-2-carbaldehyde;hydrate has a molecular weight of 142.15 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylfuran-2-carbaldehyde;hydrate is sourced from PubChem (CID 87415934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).