3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

C9H11FO4 — CID 171777605

IUPAC3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCC=C(F)C1
InChIInChI=1S/C9H11FO4/c1-14-8(13)9(7(11)12)4-2-3-6(10)5-9/h3H,2,4-5H2,1H3,(H,11,12)
InChIKeyDVXRGNKLROMJTQ-UHFFFAOYSA-N
MW202.18 g/mol
LogP1.27
Rot. Bonds2

About 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 171777605) has the molecular formula C9H11FO4 and a molecular weight of 202.18 g/mol. Its IUPAC name is 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID171777605
Molecular FormulaC9H11FO4
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)CCC=C(F)C1
InChIInChI=1S/C9H11FO4/c1-14-8(13)9(7(11)12)4-2-3-6(10)5-9/h3H,2,4-5H2,1H3,(H,11,12)
InChIKeyDVXRGNKLROMJTQ-UHFFFAOYSA-N
XLogP1.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(Methoxycarbonyl)cyclopent-2-ene-1-carboxylic acid
CID 141135170
1-(Methoxymethyl)cyclohex-3-ene-1-carboxylic acid
CID 130624072
Diethyl cyclohex-3-ene-1,1-dicarboxylate
CID 283136
Methylcyclohexenedicarboxylic acid
CID 67172707
Cyclohex-3-ene-1,1-dicarboxylic acid ethyl ester
CID 101958883
3-Fluoro-1-methoxycarbonylcyclopent-3-ene-1-carboxylic acid
CID 171777599
2-[(4,6-Difluorocyclohexa-1,5-dien-1-yl)methyl]-2-ethylpropanedioic acid
CID 172236201
(1R)-1-ethoxycarbonylcyclohex-2-ene-1-carboxylic acid
CID 10976448
Dimethyl 5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 86152647
2-r-Methyl-4-cyclohexen-1,1-dicarboxylic
CID 92248448
Dimethyl 3-deuterio-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 101746177
Dimethyl 4-deuterio-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 101746178

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 171777605) is 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid is COC(=O)C1(C(=O)O)CCC=C(F)C1.
What is the InChIKey of 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is DVXRGNKLROMJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4/c1-14-8(13)9(7(11)12)4-2-3-6(10)5-9/h3H,2,4-5H2,1H3,(H,11,12).
What are the key properties of 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid?
3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 202.18 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 171777605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).