[carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium

C8H12FO3+ — CID 163699935

IUPAC[carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium
SMILESO=C(O)C([OH2+])C1CC=C(F)CC1
InChIInChI=1S/C8H11FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h3,5,7,10H,1-2,4H2,(H,11,12)/p+1
InChIKeyKACVVMIFKUCIAJ-UHFFFAOYSA-O
MW175.18 g/mol
LogP0.82
Rot. Bonds2

About [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium

[carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium (PubChem CID 163699935) has the molecular formula C8H12FO3+ and a molecular weight of 175.18 g/mol. Its IUPAC name is [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium.

Molecular Properties

Compound Name[carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium
PubChem CID163699935
Molecular FormulaC8H12FO3+
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name[carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium
SMILESO=C(O)C([OH2+])C1CC=C(F)CC1
InChIInChI=1S/C8H11FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h3,5,7,10H,1-2,4H2,(H,11,12)/p+1
InChIKeyKACVVMIFKUCIAJ-UHFFFAOYSA-O
XLogP0.82
TPSA60.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium?
The IUPAC name of [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium (CID 163699935) is [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium.
What is the SMILES notation for [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium?
The canonical SMILES for [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium is O=C(O)C([OH2+])C1CC=C(F)CC1.
What is the InChIKey of [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium?
The InChIKey is KACVVMIFKUCIAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h3,5,7,10H,1-2,4H2,(H,11,12)/p+1.
What are the key properties of [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium?
[carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium has a molecular weight of 175.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-(4-fluorocyclohex-3-en-1-yl)methyl]oxidanium is sourced from PubChem (CID 163699935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).