acetyl furan-3-carboxylate

C7H6O4 — CID 91700613

IUPACacetyl furan-3-carboxylate
SMILESCC(=O)OC(=O)c1ccoc1
InChIInChI=1S/C7H6O4/c1-5(8)11-7(9)6-2-3-10-4-6/h2-4H,1H3
InChIKeyGRTHWCLJYVCSRM-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.98
Rot. Bonds1

About acetyl furan-3-carboxylate

acetyl furan-3-carboxylate (PubChem CID 91700613) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is acetyl furan-3-carboxylate.

Molecular Properties

Compound Nameacetyl furan-3-carboxylate
PubChem CID91700613
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Nameacetyl furan-3-carboxylate
SMILESCC(=O)OC(=O)c1ccoc1
InChIInChI=1S/C7H6O4/c1-5(8)11-7(9)6-2-3-10-4-6/h2-4H,1H3
InChIKeyGRTHWCLJYVCSRM-UHFFFAOYSA-N
XLogP0.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-Furoic acid
CID 10268
3-Furaldehyde
CID 10351
Methyl furan-3-carboxylate
CID 14918
3-Furanmethanol
CID 20449
3,4-Furandicarboxylic acid
CID 76923
Ethyl 3-furoate
CID 69201
4-(Ethoxycarbonyl)furan-3-carboxylic acid
CID 271570
3,4-Diethyl 3,4-furandicarboxylate
CID 35399
2-(Trimethylsilyl)furan-3-carboxylic acid
CID 10888625
3,4-Furandimethanol, diacetate
CID 100613
Dimethyl furan-3,4-dicarboxylate
CID 303461
4-Formylfuran-2-boronic acid
CID 2736495

Frequently Asked Questions

What is the IUPAC name of acetyl furan-3-carboxylate?
The IUPAC name of acetyl furan-3-carboxylate (CID 91700613) is acetyl furan-3-carboxylate.
What is the SMILES notation for acetyl furan-3-carboxylate?
The canonical SMILES for acetyl furan-3-carboxylate is CC(=O)OC(=O)c1ccoc1.
What is the InChIKey of acetyl furan-3-carboxylate?
The InChIKey is GRTHWCLJYVCSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-5(8)11-7(9)6-2-3-10-4-6/h2-4H,1H3.
What are the key properties of acetyl furan-3-carboxylate?
acetyl furan-3-carboxylate has a molecular weight of 154.12 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl furan-3-carboxylate is sourced from PubChem (CID 91700613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).