2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H13FO4 — CID 175316000

IUPAC2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1CC=CF
InChIInChI=1S/C12H13FO4/c1-12(11(16)17)6-2-4-8(10(14)15)9(12)5-3-7-13/h2-4,6-7,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVBSMBCZHMNHKFJ-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.15
Rot. Bonds4

About 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 175316000) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID175316000
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1CC=CF
InChIInChI=1S/C12H13FO4/c1-12(11(16)17)6-2-4-8(10(14)15)9(12)5-3-7-13/h2-4,6-7,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyVBSMBCZHMNHKFJ-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 175316000) is 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC=C(C(=O)O)C1CC=CF.
What is the InChIKey of 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is VBSMBCZHMNHKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-12(11(16)17)6-2-4-8(10(14)15)9(12)5-3-7-13/h2-4,6-7,9H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 240.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroprop-2-enyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 175316000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).