6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

C13H15FO2 — CID 69324380

IUPAC6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C#CC1(F)C=CC=CC1C(=O)O
InChIInChI=1S/C13H15FO2/c1-12(2,3)8-9-13(14)7-5-4-6-10(13)11(15)16/h4-7,10H,1-3H3,(H,15,16)
InChIKeyXJWGMFFEXXSEFF-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.57
Rot. Bonds1

About 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69324380) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69324380
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C#CC1(F)C=CC=CC1C(=O)O
InChIInChI=1S/C13H15FO2/c1-12(2,3)8-9-13(14)7-5-4-6-10(13)11(15)16/h4-7,10H,1-3H3,(H,15,16)
InChIKeyXJWGMFFEXXSEFF-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

(E)-5-fluoro-2-propan-2-ylpent-3-enoic acid
CID 23462513
1-Fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67202513
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 69323601
1,2,3,4,5-Pentafluoro-6-prop-1-enylcyclohexa-2,4-diene-1-carboxylic acid
CID 70357081
2,6-Difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 90119438
2-Fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 91552310
(4Z,6E)-6-fluoro-3-methylocta-4,6-dienoic acid
CID 143301531
2-(3-Fluoro-3-methylcyclohexa-1,5-dien-1-yl)acetic acid
CID 144069193
5-Fluoro-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 146813268
2-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 149688856
4-Bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 69324380) is 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)C#CC1(F)C=CC=CC1C(=O)O.
What is the InChIKey of 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XJWGMFFEXXSEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-12(2,3)8-9-13(14)7-5-4-6-10(13)11(15)16/h4-7,10H,1-3H3,(H,15,16).
What are the key properties of 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 222.26 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbut-1-ynyl)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69324380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).