(E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol

C17H27F3O2 — CID 142236050

IUPAC(E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol
SMILESCCOC/C(=C(/O)C(F)(F)F)C1CCCC2CCCCCC21
InChIInChI=1S/C17H27F3O2/c1-2-22-11-15(16(21)17(18,19)20)14-10-6-8-12-7-4-3-5-9-13(12)14/h12-14,21H,2-11H2,1H3/b16-15-
InChIKeyWYNMZPXYNQPZHJ-NXVVXOECSA-N
MW320.40 g/mol
LogP5.39
Rot. Bonds4

About (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol

(E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol (PubChem CID 142236050) has the molecular formula C17H27F3O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol.

Molecular Properties

Compound Name(E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol
PubChem CID142236050
Molecular FormulaC17H27F3O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name(E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol
SMILESCCOC/C(=C(/O)C(F)(F)F)C1CCCC2CCCCCC21
InChIInChI=1S/C17H27F3O2/c1-2-22-11-15(16(21)17(18,19)20)14-10-6-8-12-7-4-3-5-9-13(12)14/h12-14,21H,2-11H2,1H3/b16-15-
InChIKeyWYNMZPXYNQPZHJ-NXVVXOECSA-N
XLogP5.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol?
The IUPAC name of (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol (CID 142236050) is (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol.
What is the SMILES notation for (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol?
The canonical SMILES for (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol is CCOC/C(=C(/O)C(F)(F)F)C1CCCC2CCCCCC21.
What is the InChIKey of (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol?
The InChIKey is WYNMZPXYNQPZHJ-NXVVXOECSA-N. The full InChI is InChI=1S/C17H27F3O2/c1-2-22-11-15(16(21)17(18,19)20)14-10-6-8-12-7-4-3-5-9-13(12)14/h12-14,21H,2-11H2,1H3/b16-15-.
What are the key properties of (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol?
(E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol has a molecular weight of 320.40 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-4-yl)-4-ethoxy-1,1,1-trifluorobut-2-en-2-ol is sourced from PubChem (CID 142236050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).