2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid

C11H15FO4 — CID 90391324

IUPAC2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOCC1(COC)C=CC=C(F)C1C(=O)O
InChIInChI=1S/C11H15FO4/c1-15-6-11(7-16-2)5-3-4-8(12)9(11)10(13)14/h3-5,9H,6-7H2,1-2H3,(H,13,14)
InChIKeyCIRFDELOPASBKL-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.39
Rot. Bonds5

About 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid

2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 90391324) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID90391324
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOCC1(COC)C=CC=C(F)C1C(=O)O
InChIInChI=1S/C11H15FO4/c1-15-6-11(7-16-2)5-3-4-8(12)9(11)10(13)14/h3-5,9H,6-7H2,1-2H3,(H,13,14)
InChIKeyCIRFDELOPASBKL-UHFFFAOYSA-N
XLogP1.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Butoxycarbonyl-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 163192424
1,2-Dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 18778936
1.4-Dimethylphthalsaure
CID 22496637
2-Methylphthalic acid
CID 68489298
(6R)-6-fluoro-6-(hydroxymethyl)-4-pent-1-enylcyclohexa-2,4-diene-1-carboxylic acid
CID 67635437
2,3,5,6-Tetrafluoro-6-(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70414903
2-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 149688856
4-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 150960154
5-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 151919545
3-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 152484956
3-Fluoro-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 175899418
Acetic acid;methyl 6,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 20084356

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 90391324) is 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is COCC1(COC)C=CC=C(F)C1C(=O)O.
What is the InChIKey of 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CIRFDELOPASBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO4/c1-15-6-11(7-16-2)5-3-4-8(12)9(11)10(13)14/h3-5,9H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid?
2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 230.23 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6,6-bis(methoxymethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 90391324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).