3-butoxycarbonylfuran-2-carboxylic acid

C10H12O5 — CID 174955141

IUPAC3-butoxycarbonylfuran-2-carboxylic acid
SMILESCCCCOC(=O)c1ccoc1C(=O)O
InChIInChI=1S/C10H12O5/c1-2-3-5-15-10(13)7-4-6-14-8(7)9(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyYWDSUUUJLWXDQJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.93
Rot. Bonds5

About 3-butoxycarbonylfuran-2-carboxylic acid

3-butoxycarbonylfuran-2-carboxylic acid (PubChem CID 174955141) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-butoxycarbonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonylfuran-2-carboxylic acid
PubChem CID174955141
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-butoxycarbonylfuran-2-carboxylic acid
SMILESCCCCOC(=O)c1ccoc1C(=O)O
InChIInChI=1S/C10H12O5/c1-2-3-5-15-10(13)7-4-6-14-8(7)9(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKeyYWDSUUUJLWXDQJ-UHFFFAOYSA-N
XLogP1.93
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonylfuran-2-carboxylic acid?
The IUPAC name of 3-butoxycarbonylfuran-2-carboxylic acid (CID 174955141) is 3-butoxycarbonylfuran-2-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonylfuran-2-carboxylic acid?
The canonical SMILES for 3-butoxycarbonylfuran-2-carboxylic acid is CCCCOC(=O)c1ccoc1C(=O)O.
What is the InChIKey of 3-butoxycarbonylfuran-2-carboxylic acid?
The InChIKey is YWDSUUUJLWXDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-3-5-15-10(13)7-4-6-14-8(7)9(11)12/h4,6H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 3-butoxycarbonylfuran-2-carboxylic acid?
3-butoxycarbonylfuran-2-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonylfuran-2-carboxylic acid is sourced from PubChem (CID 174955141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).