2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid

C13H18O3 — CID 54555574

IUPAC2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid
SMILESC=C(C)CC=C1OC=CC1C(CC)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-10(13(14)15)11-7-8-16-12(11)6-5-9(2)3/h6-8,10-11H,2,4-5H2,1,3H3,(H,14,15)
InChIKeyZMYCCHJMVLFYIF-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid

2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid (PubChem CID 54555574) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid
PubChem CID54555574
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid
SMILESC=C(C)CC=C1OC=CC1C(CC)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-10(13(14)15)11-7-8-16-12(11)6-5-9(2)3/h6-8,10-11H,2,4-5H2,1,3H3,(H,14,15)
InChIKeyZMYCCHJMVLFYIF-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid?
The IUPAC name of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid (CID 54555574) is 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid is C=C(C)CC=C1OC=CC1C(CC)C(=O)O.
What is the InChIKey of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid?
The InChIKey is ZMYCCHJMVLFYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10(13(14)15)11-7-8-16-12(11)6-5-9(2)3/h6-8,10-11H,2,4-5H2,1,3H3,(H,14,15).
What are the key properties of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid?
2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid is sourced from PubChem (CID 54555574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).