(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate

C10H11Cl3O2 — CID 175877756

IUPAC(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate
SMILESCC1C=CC=CC1(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3O2/c1-7-5-3-4-6-9(7,2)15-8(14)10(11,12)13/h3-7H,1-2H3
InChIKeyNRCYDTNINLOPCT-UHFFFAOYSA-N
MW269.56 g/mol
LogP3.42
Rot. Bonds1

About (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate

(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate (PubChem CID 175877756) has the molecular formula C10H11Cl3O2 and a molecular weight of 269.56 g/mol. Its IUPAC name is (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate
PubChem CID175877756
Molecular FormulaC10H11Cl3O2
Molecular Weight269.56 g/mol
Exact Mass267.98
IUPAC Name(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate
SMILESCC1C=CC=CC1(C)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H11Cl3O2/c1-7-5-3-4-6-9(7,2)15-8(14)10(11,12)13/h3-7H,1-2H3
InChIKeyNRCYDTNINLOPCT-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate?
The IUPAC name of (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate (CID 175877756) is (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate.
What is the SMILES notation for (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate?
The canonical SMILES for (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate is CC1C=CC=CC1(C)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate?
The InChIKey is NRCYDTNINLOPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O2/c1-7-5-3-4-6-9(7,2)15-8(14)10(11,12)13/h3-7H,1-2H3.
What are the key properties of (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate?
(1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate has a molecular weight of 269.56 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylcyclohexa-2,4-dien-1-yl) 2,2,2-trichloroacetate is sourced from PubChem (CID 175877756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).