5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid

C11H14O3 — CID 87075699

IUPAC5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid
SMILESCC(C)(C)/C=C/c1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O3/c1-11(2,3)7-6-8-4-5-9(14-8)10(12)13/h4-7H,1-3H3,(H,12,13)/b7-6+
InChIKeyLAHSYANVMYUXGV-VOTSOKGWSA-N
MW194.23 g/mol
LogP3.04
Rot. Bonds2

About 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid

5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid (PubChem CID 87075699) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid
PubChem CID87075699
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid
SMILESCC(C)(C)/C=C/c1ccc(C(=O)O)o1
InChIInChI=1S/C11H14O3/c1-11(2,3)7-6-8-4-5-9(14-8)10(12)13/h4-7H,1-3H3,(H,12,13)/b7-6+
InChIKeyLAHSYANVMYUXGV-VOTSOKGWSA-N
XLogP3.04
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid (CID 87075699) is 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid is CC(C)(C)/C=C/c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid?
The InChIKey is LAHSYANVMYUXGV-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H14O3/c1-11(2,3)7-6-8-4-5-9(14-8)10(12)13/h4-7H,1-3H3,(H,12,13)/b7-6+.
What are the key properties of 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid?
5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid has a molecular weight of 194.23 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3,3-dimethylbut-1-enyl]furan-2-carboxylic acid is sourced from PubChem (CID 87075699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).