furan-3-ylmethyl butanoate

C9H12O3 — CID 139696747

IUPACfuran-3-ylmethyl butanoate
SMILESCCCC(=O)OCc1ccoc1
InChIInChI=1S/C9H12O3/c1-2-3-9(10)12-7-8-4-5-11-6-8/h4-6H,2-3,7H2,1H3
InChIKeyHAXZGXKZPLCGEW-UHFFFAOYSA-N
MW168.19 g/mol
LogP2.12
Rot. Bonds4

About furan-3-ylmethyl butanoate

furan-3-ylmethyl butanoate (PubChem CID 139696747) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is furan-3-ylmethyl butanoate.

Molecular Properties

Compound Namefuran-3-ylmethyl butanoate
PubChem CID139696747
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namefuran-3-ylmethyl butanoate
SMILESCCCC(=O)OCc1ccoc1
InChIInChI=1S/C9H12O3/c1-2-3-9(10)12-7-8-4-5-11-6-8/h4-6H,2-3,7H2,1H3
InChIKeyHAXZGXKZPLCGEW-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylfuran
CID 13587
3-Furoic acid
CID 10268
3-Furaldehyde
CID 10351
Methyl furan-3-carboxylate
CID 14918
3-Furanmethanol
CID 20449
2-Methoxyfuran
CID 117476
Ethyl 3-furoate
CID 69201
4-(Ethoxycarbonyl)furan-3-carboxylic acid
CID 271570
3,4-Diethyl 3,4-furandicarboxylate
CID 35399
2-(Trimethylsilyl)furan-3-carboxylic acid
CID 10888625
Icosa-5,8,11,14-tetraenoic acid furan-3-ylmethyl ester
CID 10200054
3,4-Furandimethanol, diacetate
CID 100613

Frequently Asked Questions

What is the IUPAC name of furan-3-ylmethyl butanoate?
The IUPAC name of furan-3-ylmethyl butanoate (CID 139696747) is furan-3-ylmethyl butanoate.
What is the SMILES notation for furan-3-ylmethyl butanoate?
The canonical SMILES for furan-3-ylmethyl butanoate is CCCC(=O)OCc1ccoc1.
What is the InChIKey of furan-3-ylmethyl butanoate?
The InChIKey is HAXZGXKZPLCGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-9(10)12-7-8-4-5-11-6-8/h4-6H,2-3,7H2,1H3.
What are the key properties of furan-3-ylmethyl butanoate?
furan-3-ylmethyl butanoate has a molecular weight of 168.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-ylmethyl butanoate is sourced from PubChem (CID 139696747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).