methyl 2-propylfuran-3-carboxylate

C9H12O3 — CID 15686850

IUPACmethyl 2-propylfuran-3-carboxylate
SMILESCCCc1occc1C(=O)OC
InChIInChI=1S/C9H12O3/c1-3-4-8-7(5-6-12-8)9(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyXBEDUUGJQIGVAW-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.02
Rot. Bonds3

About methyl 2-propylfuran-3-carboxylate

methyl 2-propylfuran-3-carboxylate (PubChem CID 15686850) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2-propylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-propylfuran-3-carboxylate
PubChem CID15686850
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2-propylfuran-3-carboxylate
SMILESCCCc1occc1C(=O)OC
InChIInChI=1S/C9H12O3/c1-3-4-8-7(5-6-12-8)9(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyXBEDUUGJQIGVAW-UHFFFAOYSA-N
XLogP2.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxycarbonylfuran-2-yl)methylazanium
CID 7022982
methyl 2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]furan-3-carboxylate
CID 115772273
methyl 2-(azepan-1-ylmethyl)furan-3-carboxylate
CID 51075342
methyl 2-hydroxyfuran-3-carboxylate
CID 137156283
3-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]propanoic acid
CID 43093018
methyl 2-(1-aminopropan-2-ylsulfanylmethyl)furan-3-carboxylate
CID 66217884
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349
2-butylfuran-3-carboxylic acid
CID 10678677
methane;methyl 2-propylbenzoate
CID 167647144
methyl 5-bromo-2-propylfuran-3-carboxylate
CID 156693350
methyl 2-[[2-(methylaminomethyl)phenoxy]methyl]furan-3-carboxylate
CID 106484655
methyl 2-[[azetidin-3-yl(methyl)amino]methyl]furan-3-carboxylate
CID 66185959

Frequently Asked Questions

What is the IUPAC name of methyl 2-propylfuran-3-carboxylate?
The IUPAC name of methyl 2-propylfuran-3-carboxylate (CID 15686850) is methyl 2-propylfuran-3-carboxylate.
What is the SMILES notation for methyl 2-propylfuran-3-carboxylate?
The canonical SMILES for methyl 2-propylfuran-3-carboxylate is CCCc1occc1C(=O)OC.
What is the InChIKey of methyl 2-propylfuran-3-carboxylate?
The InChIKey is XBEDUUGJQIGVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-8-7(5-6-12-8)9(10)11-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 2-propylfuran-3-carboxylate?
methyl 2-propylfuran-3-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propylfuran-3-carboxylate is sourced from PubChem (CID 15686850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).