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

C12H16O3 — CID 54379010

IUPAC2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid
SMILESC=C(C)CC=C1OC=CC1C(C)C(=O)O
InChIInChI=1S/C12H16O3/c1-8(2)4-5-11-10(6-7-15-11)9(3)12(13)14/h5-7,9-10H,1,4H2,2-3H3,(H,13,14)
InChIKeyUYPQIDYVXXTKGN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.72
Rot. Bonds4

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

2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid (PubChem CID 54379010) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid
PubChem CID54379010
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid
SMILESC=C(C)CC=C1OC=CC1C(C)C(=O)O
InChIInChI=1S/C12H16O3/c1-8(2)4-5-11-10(6-7-15-11)9(3)12(13)14/h5-7,9-10H,1,4H2,2-3H3,(H,13,14)
InChIKeyUYPQIDYVXXTKGN-UHFFFAOYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.72
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]propanoic acid?
The IUPAC name of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid (CID 54379010) is 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid is C=C(C)CC=C1OC=CC1C(C)C(=O)O.
What is the InChIKey of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid?
The InChIKey is UYPQIDYVXXTKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8(2)4-5-11-10(6-7-15-11)9(3)12(13)14/h5-7,9-10H,1,4H2,2-3H3,(H,13,14).
What are the key properties of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid?
2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.72, 4 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]propanoic acid is sourced from PubChem (CID 54379010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).