butyl furan-2-carboxylate

C9H12O3 — CID 11409

IUPACbutyl furan-2-carboxylate
SMILESCCCCOC(=O)c1ccco1
InChIInChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3
InChIKeyPAMQYEWNNPDBLM-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.24
Rot. Bonds4

About butyl furan-2-carboxylate

butyl furan-2-carboxylate (PubChem CID 11409) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is butyl furan-2-carboxylate.

Molecular Properties

Compound Namebutyl furan-2-carboxylate
PubChem CID11409
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namebutyl furan-2-carboxylate
SMILESCCCCOC(=O)c1ccco1
InChIInChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3
InChIKeyPAMQYEWNNPDBLM-UHFFFAOYSA-N
XLogP2.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl furan-2-carboxylate?
The IUPAC name of butyl furan-2-carboxylate (CID 11409) is butyl furan-2-carboxylate.
What is the SMILES notation for butyl furan-2-carboxylate?
The canonical SMILES for butyl furan-2-carboxylate is CCCCOC(=O)c1ccco1.
What is the InChIKey of butyl furan-2-carboxylate?
The InChIKey is PAMQYEWNNPDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl furan-2-carboxylate?
butyl furan-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl furan-2-carboxylate is sourced from PubChem (CID 11409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).