3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C10H13Cl3O4 — CID 18639320

IUPAC3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)O[C@H](C1C(C(=O)O)C1(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3O4/c1-4(14)17-7(10(11,12)13)5-6(8(15)16)9(5,2)3/h5-7H,1-3H3,(H,15,16)/t5?,6?,7-/m1/s1
InChIKeyYCBCMEPGQFDBMQ-KPGICGJXSA-N
MW303.57 g/mol
LogP2.65
Rot. Bonds3

About 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 18639320) has the molecular formula C10H13Cl3O4 and a molecular weight of 303.57 g/mol. Its IUPAC name is 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID18639320
Molecular FormulaC10H13Cl3O4
Molecular Weight303.57 g/mol
Exact Mass301.99
IUPAC Name3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(=O)O[C@H](C1C(C(=O)O)C1(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C10H13Cl3O4/c1-4(14)17-7(10(11,12)13)5-6(8(15)16)9(5,2)3/h5-7H,1-3H3,(H,15,16)/t5?,6?,7-/m1/s1
InChIKeyYCBCMEPGQFDBMQ-KPGICGJXSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.57
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid 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 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 18639320) is 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(=O)O[C@H](C1C(C(=O)O)C1(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YCBCMEPGQFDBMQ-KPGICGJXSA-N. The full InChI is InChI=1S/C10H13Cl3O4/c1-4(14)17-7(10(11,12)13)5-6(8(15)16)9(5,2)3/h5-7H,1-3H3,(H,15,16)/t5?,6?,7-/m1/s1.
What are the key properties of 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 303.57 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-acetyloxy-2,2,2-trichloroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 18639320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).