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

C11H14O3 — CID 54384199

IUPAC2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid
SMILESC=C(C)CC=C1OC=CC1CC(=O)O
InChIInChI=1S/C11H14O3/c1-8(2)3-4-10-9(5-6-14-10)7-11(12)13/h4-6,9H,1,3,7H2,2H3,(H,12,13)
InChIKeyVCCAPWLWMSADFA-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.47
Rot. Bonds4

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

2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid (PubChem CID 54384199) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid
PubChem CID54384199
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid
SMILESC=C(C)CC=C1OC=CC1CC(=O)O
InChIInChI=1S/C11H14O3/c1-8(2)3-4-10-9(5-6-14-10)7-11(12)13/h4-6,9H,1,3,7H2,2H3,(H,12,13)
InChIKeyVCCAPWLWMSADFA-UHFFFAOYSA-N
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.47
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]acetic acid?
The IUPAC name of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid (CID 54384199) is 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid is C=C(C)CC=C1OC=CC1CC(=O)O.
What is the InChIKey of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid?
The InChIKey is VCCAPWLWMSADFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(2)3-4-10-9(5-6-14-10)7-11(12)13/h4-6,9H,1,3,7H2,2H3,(H,12,13).
What are the key properties of 2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid?
2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid has a molecular weight of 194.23 g/mol, XLogP of 2.47, 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]acetic acid is sourced from PubChem (CID 54384199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).