2-butylnonyl 5-methylfuran-2-carboxylate

C19H32O3 — CID 169048234

IUPAC2-butylnonyl 5-methylfuran-2-carboxylate
SMILESCCCCCCCC(CCCC)COC(=O)c1ccc(C)o1
InChIInChI=1S/C19H32O3/c1-4-6-8-9-10-12-17(11-7-5-2)15-21-19(20)18-14-13-16(3)22-18/h13-14,17H,4-12,15H2,1-3H3
InChIKeyCWBWAWVDXKVRIK-UHFFFAOYSA-N
MW308.46 g/mol
LogP5.91
Rot. Bonds12

About 2-butylnonyl 5-methylfuran-2-carboxylate

2-butylnonyl 5-methylfuran-2-carboxylate (PubChem CID 169048234) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 2-butylnonyl 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name2-butylnonyl 5-methylfuran-2-carboxylate
PubChem CID169048234
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name2-butylnonyl 5-methylfuran-2-carboxylate
SMILESCCCCCCCC(CCCC)COC(=O)c1ccc(C)o1
InChIInChI=1S/C19H32O3/c1-4-6-8-9-10-12-17(11-7-5-2)15-21-19(20)18-14-13-16(3)22-18/h13-14,17H,4-12,15H2,1-3H3
InChIKeyCWBWAWVDXKVRIK-UHFFFAOYSA-N
XLogP5.91
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.91
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 2-butylnonyl 5-methylfuran-2-carboxylate?
The IUPAC name of 2-butylnonyl 5-methylfuran-2-carboxylate (CID 169048234) is 2-butylnonyl 5-methylfuran-2-carboxylate.
What is the SMILES notation for 2-butylnonyl 5-methylfuran-2-carboxylate?
The canonical SMILES for 2-butylnonyl 5-methylfuran-2-carboxylate is CCCCCCCC(CCCC)COC(=O)c1ccc(C)o1.
What is the InChIKey of 2-butylnonyl 5-methylfuran-2-carboxylate?
The InChIKey is CWBWAWVDXKVRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-4-6-8-9-10-12-17(11-7-5-2)15-21-19(20)18-14-13-16(3)22-18/h13-14,17H,4-12,15H2,1-3H3.
What are the key properties of 2-butylnonyl 5-methylfuran-2-carboxylate?
2-butylnonyl 5-methylfuran-2-carboxylate has a molecular weight of 308.46 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylnonyl 5-methylfuran-2-carboxylate is sourced from PubChem (CID 169048234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).