6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C10H13FO3 — CID 123377621

IUPAC6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1C(C(=O)O)=CC=C(F)C1C
InChIInChI=1S/C10H13FO3/c1-3-14-9-6(2)8(11)5-4-7(9)10(12)13/h4-6,9H,3H2,1-2H3,(H,12,13)
InChIKeyYLXAJERUGIPAQQ-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.91
Rot. Bonds3

About 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid

6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 123377621) has the molecular formula C10H13FO3 and a molecular weight of 200.21 g/mol. Its IUPAC name is 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID123377621
Molecular FormulaC10H13FO3
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Name6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1C(C(=O)O)=CC=C(F)C1C
InChIInChI=1S/C10H13FO3/c1-3-14-9-6(2)8(11)5-4-7(9)10(12)13/h4-6,9H,3H2,1-2H3,(H,12,13)
InChIKeyYLXAJERUGIPAQQ-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl (5S,6S)-5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 134965597
Methyl 6-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 12625500
2,6-Dimethyl-3-carboxy-5,6-dihydropyran
CID 23424108
5-Fluoro-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 70612847
Ethyl 5-hydroxy-6-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 140274264
(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142836912
(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid
CID 142920513
(4Z,6E)-4-[(Z)-2-methylpent-2-enylidene]-8-(trifluoromethyl)-2,3,5,8-tetrahydrooxocine-7-carboxylic acid
CID 142992909
(5Z)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 143131527
(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
CID 146474352
6-Ethyl-7-hydroxy-8a-methyl-2-(trifluoromethyl)-2,8-dihydrochromene-3-carboxylic acid
CID 148249423
Methyl 3-fluoro-6-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 163454902

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 123377621) is 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CCOC1C(C(=O)O)=CC=C(F)C1C.
What is the InChIKey of 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is YLXAJERUGIPAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3/c1-3-14-9-6(2)8(11)5-4-7(9)10(12)13/h4-6,9H,3H2,1-2H3,(H,12,13).
What are the key properties of 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 200.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 123377621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).