5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid

C10H10O5 — CID 170500503

IUPAC5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid
SMILESCOC(=O)CC=Cc1ccc(C(=O)O)o1
InChIInChI=1S/C10H10O5/c1-14-9(11)4-2-3-7-5-6-8(15-7)10(12)13/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyLBUGITPRLCSQQC-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.55
Rot. Bonds4

About 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid

5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid (PubChem CID 170500503) has the molecular formula C10H10O5 and a molecular weight of 210.19 g/mol. Its IUPAC name is 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid
PubChem CID170500503
Molecular FormulaC10H10O5
Molecular Weight210.19 g/mol
Exact Mass210.05
IUPAC Name5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid
SMILESCOC(=O)CC=Cc1ccc(C(=O)O)o1
InChIInChI=1S/C10H10O5/c1-14-9(11)4-2-3-7-5-6-8(15-7)10(12)13/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKeyLBUGITPRLCSQQC-UHFFFAOYSA-N
XLogP1.55
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid (CID 170500503) is 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid is COC(=O)CC=Cc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid?
The InChIKey is LBUGITPRLCSQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-14-9(11)4-2-3-7-5-6-8(15-7)10(12)13/h2-3,5-6H,4H2,1H3,(H,12,13).
What are the key properties of 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid?
5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid has a molecular weight of 210.19 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-4-oxobut-1-enyl)furan-2-carboxylic acid is sourced from PubChem (CID 170500503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).