formic acid;3-methylfuran

C6H8O3 — CID 174655059

IUPACformic acid;3-methylfuran
SMILESCc1ccoc1.O=CO
InChIInChI=1S/C5H6O.CH2O2/c1-5-2-3-6-4-5;2-1-3/h2-4H,1H3;1H,(H,2,3)
InChIKeyYTPXYQBUQUCRDD-UHFFFAOYSA-N
MW128.13 g/mol
LogP1.29
Rot. Bonds

About formic acid;3-methylfuran

formic acid;3-methylfuran (PubChem CID 174655059) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is formic acid;3-methylfuran.

Molecular Properties

Compound Nameformic acid;3-methylfuran
PubChem CID174655059
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Nameformic acid;3-methylfuran
SMILESCc1ccoc1.O=CO
InChIInChI=1S/C5H6O.CH2O2/c1-5-2-3-6-4-5;2-1-3/h2-4H,1H3;1H,(H,2,3)
InChIKeyYTPXYQBUQUCRDD-UHFFFAOYSA-N
XLogP1.29
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 51.29
H-Bond Donors ≤ 51
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 formic acid;3-methylfuran?
The IUPAC name of formic acid;3-methylfuran (CID 174655059) is formic acid;3-methylfuran.
What is the SMILES notation for formic acid;3-methylfuran?
The canonical SMILES for formic acid;3-methylfuran is Cc1ccoc1.O=CO.
What is the InChIKey of formic acid;3-methylfuran?
The InChIKey is YTPXYQBUQUCRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O.CH2O2/c1-5-2-3-6-4-5;2-1-3/h2-4H,1H3;1H,(H,2,3).
What are the key properties of formic acid;3-methylfuran?
formic acid;3-methylfuran has a molecular weight of 128.13 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methylfuran is sourced from PubChem (CID 174655059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).