acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde

C8H10O5 — CID 126623280

IUPACacetic acid;3-(hydroxymethyl)furan-2-carbaldehyde
SMILESCC(=O)O.O=Cc1occc1CO
InChIInChI=1S/C6H6O3.C2H4O2/c7-3-5-1-2-9-6(5)4-8;1-2(3)4/h1-2,4,7H,3H2;1H3,(H,3,4)
InChIKeyICWREDKQUPEFKG-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.68
Rot. Bonds2

About acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde

acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde (PubChem CID 126623280) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Nameacetic acid;3-(hydroxymethyl)furan-2-carbaldehyde
PubChem CID126623280
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Nameacetic acid;3-(hydroxymethyl)furan-2-carbaldehyde
SMILESCC(=O)O.O=Cc1occc1CO
InChIInChI=1S/C6H6O3.C2H4O2/c7-3-5-1-2-9-6(5)4-8;1-2(3)4/h1-2,4,7H,3H2;1H3,(H,3,4)
InChIKeyICWREDKQUPEFKG-UHFFFAOYSA-N
XLogP0.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde?
The IUPAC name of acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde (CID 126623280) is acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde.
What is the SMILES notation for acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde?
The canonical SMILES for acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde is CC(=O)O.O=Cc1occc1CO.
What is the InChIKey of acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde?
The InChIKey is ICWREDKQUPEFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.C2H4O2/c7-3-5-1-2-9-6(5)4-8;1-2(3)4/h1-2,4,7H,3H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde?
acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde has a molecular weight of 186.16 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(hydroxymethyl)furan-2-carbaldehyde is sourced from PubChem (CID 126623280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).