6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

C13H15FO3 — CID 118111066

IUPAC6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)OCC1CC=CC1
InChIInChI=1S/C13H15FO3/c14-13(17-9-10-5-1-2-6-10)8-4-3-7-11(13)12(15)16/h1-4,7-8,10-11H,5-6,9H2,(H,15,16)
InChIKeyUQGMOLYTHABXNW-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.46
Rot. Bonds4

About 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 118111066) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID118111066
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)OCC1CC=CC1
InChIInChI=1S/C13H15FO3/c14-13(17-9-10-5-1-2-6-10)8-4-3-7-11(13)12(15)16/h1-4,7-8,10-11H,5-6,9H2,(H,15,16)
InChIKeyUQGMOLYTHABXNW-UHFFFAOYSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 118111066) is 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(F)OCC1CC=CC1.
What is the InChIKey of 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is UQGMOLYTHABXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c14-13(17-9-10-5-1-2-6-10)8-4-3-7-11(13)12(15)16/h1-4,7-8,10-11H,5-6,9H2,(H,15,16).
What are the key properties of 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopent-3-en-1-ylmethoxy)-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 118111066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).