4-(furan-3-carbonyloxy)butanoic acid

C9H10O5 — CID 126720988

IUPAC4-(furan-3-carbonyloxy)butanoic acid
SMILESO=C(O)CCCOC(=O)c1ccoc1
InChIInChI=1S/C9H10O5/c10-8(11)2-1-4-14-9(12)7-3-5-13-6-7/h3,5-6H,1-2,4H2,(H,10,11)
InChIKeyPPPGJUPIPFRNFD-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.30
Rot. Bonds5

About 4-(furan-3-carbonyloxy)butanoic acid

4-(furan-3-carbonyloxy)butanoic acid (PubChem CID 126720988) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 4-(furan-3-carbonyloxy)butanoic acid.

Molecular Properties

Compound Name4-(furan-3-carbonyloxy)butanoic acid
PubChem CID126720988
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name4-(furan-3-carbonyloxy)butanoic acid
SMILESO=C(O)CCCOC(=O)c1ccoc1
InChIInChI=1S/C9H10O5/c10-8(11)2-1-4-14-9(12)7-3-5-13-6-7/h3,5-6H,1-2,4H2,(H,10,11)
InChIKeyPPPGJUPIPFRNFD-UHFFFAOYSA-N
XLogP1.30
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.30
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 4-(furan-3-carbonyloxy)butanoic acid?
The IUPAC name of 4-(furan-3-carbonyloxy)butanoic acid (CID 126720988) is 4-(furan-3-carbonyloxy)butanoic acid.
What is the SMILES notation for 4-(furan-3-carbonyloxy)butanoic acid?
The canonical SMILES for 4-(furan-3-carbonyloxy)butanoic acid is O=C(O)CCCOC(=O)c1ccoc1.
What is the InChIKey of 4-(furan-3-carbonyloxy)butanoic acid?
The InChIKey is PPPGJUPIPFRNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c10-8(11)2-1-4-14-9(12)7-3-5-13-6-7/h3,5-6H,1-2,4H2,(H,10,11).
What are the key properties of 4-(furan-3-carbonyloxy)butanoic acid?
4-(furan-3-carbonyloxy)butanoic acid has a molecular weight of 198.17 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-carbonyloxy)butanoic acid is sourced from PubChem (CID 126720988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).