ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C14H17FO4 — CID 174359930

IUPACethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CC1CC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1F
InChIInChI=1S/C9H9FO4.C5H8/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12;1-2-5-3-4-5/h2-4,6H,1H3,(H,11,12)(H,13,14);2,5H,1,3-4H2
InChIKeyVWYRHDCIXQZBSR-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.58
Rot. Bonds3

About ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174359930) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Nameethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174359930
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Nameethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CC1CC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1F
InChIInChI=1S/C9H9FO4.C5H8/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12;1-2-5-3-4-5/h2-4,6H,1H3,(H,11,12)(H,13,14);2,5H,1,3-4H2
InChIKeyVWYRHDCIXQZBSR-UHFFFAOYSA-N
XLogP2.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174359930) is ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C=CC1CC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1F.
What is the InChIKey of ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is VWYRHDCIXQZBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4.C5H8/c1-9(8(13)14)4-2-3-5(6(9)10)7(11)12;1-2-5-3-4-5/h2-4,6H,1H3,(H,11,12)(H,13,14);2,5H,1,3-4H2.
What are the key properties of ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174359930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).