(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H19F3O3 — CID 59000332

IUPAC(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(O)(CCCOC(=O)C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-13(19,14(15,16)17)5-2-6-20-12(18)11-8-9-3-4-10(11)7-9/h3-4,9-11,19H,2,5-8H2,1H3
InChIKeySYQVAFUWCWUHRO-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.84
Rot. Bonds5

About (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate

(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59000332) has the molecular formula C14H19F3O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59000332
Molecular FormulaC14H19F3O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(O)(CCCOC(=O)C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C14H19F3O3/c1-13(19,14(15,16)17)5-2-6-20-12(18)11-8-9-3-4-10(11)7-9/h3-4,9-11,19H,2,5-8H2,1H3
InChIKeySYQVAFUWCWUHRO-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-hydroxy-5-methylheptyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22179006
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20826487
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
4-methylpentyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012012
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
2,2,3,3,6,6,7,7,7-nonafluoroheptyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 88894461
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
3,3,6,6,7,7,10,10,10-nonafluorodecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 88894463
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59000332) is (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(O)(CCCOC(=O)C1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SYQVAFUWCWUHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O3/c1-13(19,14(15,16)17)5-2-6-20-12(18)11-8-9-3-4-10(11)7-9/h3-4,9-11,19H,2,5-8H2,1H3.
What are the key properties of (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-hydroxy-4-methylpentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59000332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).