2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

C9H11FO2 — CID 91552310

IUPAC2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C)C(C(=O)O)C(F)=C1
InChIInChI=1S/C9H11FO2/c1-5-3-6(2)8(9(11)12)7(10)4-5/h3-4,6,8H,1-2H3,(H,11,12)
InChIKeyXNVGGBANWIBBSU-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.14
Rot. Bonds1

About 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid

2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 91552310) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID91552310
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC(C)C(C(=O)O)C(F)=C1
InChIInChI=1S/C9H11FO2/c1-5-3-6(2)8(9(11)12)7(10)4-5/h3-4,6,8H,1-2H3,(H,11,12)
InChIKeyXNVGGBANWIBBSU-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-Dihydro-2-methylbenzoic acid
CID 564581
4-Hexenoic acid, 2,5-dimethyl-
CID 549744
(1R)-cyclohexa-2,4-diene-1-carboxylic acid
CID 12625511
Dihydrobenzoic acid
CID 12625499
3,4-Dihydrophenylacetic acid
CID 17877852
2-Ethyl-4-methylpent-3-enoic acid
CID 20146755
Carbonyl benzoic acid
CID 57366870
(3,4-Dihydrophenyl) propionic acid
CID 58541102
2,6-Dimethylcyclohexa-2,5-diene-1-carboxylic acid
CID 85780728
2-Cyclohexa-1,5-dien-1-yl-2-methylpropanoic acid
CID 123730248
6-Ethyl-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21180539
1-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21264421

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid (CID 91552310) is 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC(C)C(C(=O)O)C(F)=C1.
What is the InChIKey of 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XNVGGBANWIBBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-5-3-6(2)8(9(11)12)7(10)4-5/h3-4,6,8H,1-2H3,(H,11,12).
What are the key properties of 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid?
2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 170.18 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 91552310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).