(1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol

C8H11Cl3O3 — CID 131851034

IUPAC(1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol
SMILESO[C@@H]1C=C[C@H](OCOCC(Cl)(Cl)Cl)C1
InChIInChI=1S/C8H11Cl3O3/c9-8(10,11)4-13-5-14-7-2-1-6(12)3-7/h1-2,6-7,12H,3-5H2/t6-,7+/m1/s1
InChIKeyDTKAATHPOSDQSJ-RQJHMYQMSA-N
MW261.53 g/mol
LogP2.04
Rot. Bonds4

About (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol

(1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol (PubChem CID 131851034) has the molecular formula C8H11Cl3O3 and a molecular weight of 261.53 g/mol. Its IUPAC name is (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol
PubChem CID131851034
Molecular FormulaC8H11Cl3O3
Molecular Weight261.53 g/mol
Exact Mass259.98
IUPAC Name(1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol
SMILESO[C@@H]1C=C[C@H](OCOCC(Cl)(Cl)Cl)C1
InChIInChI=1S/C8H11Cl3O3/c9-8(10,11)4-13-5-14-7-2-1-6(12)3-7/h1-2,6-7,12H,3-5H2/t6-,7+/m1/s1
InChIKeyDTKAATHPOSDQSJ-RQJHMYQMSA-N
XLogP2.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-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 (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol?
The IUPAC name of (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol (CID 131851034) is (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol is O[C@@H]1C=C[C@H](OCOCC(Cl)(Cl)Cl)C1.
What is the InChIKey of (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol?
The InChIKey is DTKAATHPOSDQSJ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H11Cl3O3/c9-8(10,11)4-13-5-14-7-2-1-6(12)3-7/h1-2,6-7,12H,3-5H2/t6-,7+/m1/s1.
What are the key properties of (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol?
(1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol has a molecular weight of 261.53 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(2,2,2-trichloroethoxymethoxy)cyclopent-2-en-1-ol is sourced from PubChem (CID 131851034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).