6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid

C11H10F4O2 — CID 69049134

IUPAC6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(C)C1(F)C(F)=C(F)C=C(F)C1C(=O)O
InChIInChI=1S/C11H10F4O2/c1-3-5(2)11(15)8(10(16)17)6(12)4-7(13)9(11)14/h3-5,8H,1H2,2H3,(H,16,17)
InChIKeyWMQHIJBXHWZWEL-UHFFFAOYSA-N
MW250.19 g/mol
LogP3.24
Rot. Bonds3

About 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid

6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69049134) has the molecular formula C11H10F4O2 and a molecular weight of 250.19 g/mol. Its IUPAC name is 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69049134
Molecular FormulaC11H10F4O2
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESC=CC(C)C1(F)C(F)=C(F)C=C(F)C1C(=O)O
InChIInChI=1S/C11H10F4O2/c1-3-5(2)11(15)8(10(16)17)6(12)4-7(13)9(11)14/h3-5,8H,1H2,2H3,(H,16,17)
InChIKeyWMQHIJBXHWZWEL-UHFFFAOYSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid (CID 69049134) is 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid is C=CC(C)C1(F)C(F)=C(F)C=C(F)C1C(=O)O.
What is the InChIKey of 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WMQHIJBXHWZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O2/c1-3-5(2)11(15)8(10(16)17)6(12)4-7(13)9(11)14/h3-5,8H,1H2,2H3,(H,16,17).
What are the key properties of 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid?
6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 250.19 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-en-2-yl-2,4,5,6-tetrafluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69049134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).