(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

C11H15FO3 — CID 141100596

IUPAC(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCO[C@]1(F)C=CC=CC1C(=O)O
InChIInChI=1S/C11H15FO3/c1-2-3-8-15-11(12)7-5-4-6-9(11)10(13)14/h4-7,9H,2-3,8H2,1H3,(H,13,14)/t9?,11-/m1/s1
InChIKeyIQMMEASEFFLWFT-HCCKASOXSA-N
MW214.24 g/mol
LogP2.30
Rot. Bonds5

About (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141100596) has the molecular formula C11H15FO3 and a molecular weight of 214.24 g/mol. Its IUPAC name is (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141100596
Molecular FormulaC11H15FO3
Molecular Weight214.24 g/mol
Exact Mass214.10
IUPAC Name(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCCO[C@]1(F)C=CC=CC1C(=O)O
InChIInChI=1S/C11H15FO3/c1-2-3-8-15-11(12)7-5-4-6-9(11)10(13)14/h4-7,9H,2-3,8H2,1H3,(H,13,14)/t9?,11-/m1/s1
InChIKeyIQMMEASEFFLWFT-HCCKASOXSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 141100596) is (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is CCCCO[C@]1(F)C=CC=CC1C(=O)O.
What is the InChIKey of (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is IQMMEASEFFLWFT-HCCKASOXSA-N. The full InChI is InChI=1S/C11H15FO3/c1-2-3-8-15-11(12)7-5-4-6-9(11)10(13)14/h4-7,9H,2-3,8H2,1H3,(H,13,14)/t9?,11-/m1/s1.
What are the key properties of (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
(6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 214.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butoxy-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141100596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).