2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid

C10H11Cl3O2 — CID 54466422

IUPAC2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C=C(Cl)Cl)C1C(=O)O
InChIInChI=1S/C10H11Cl3O2/c1-10(2)6(8(10)9(14)15)3-5(11)4-7(12)13/h3-4,6,8H,1-2H3,(H,14,15)
InChIKeyXFENPJZAFYLVSM-UHFFFAOYSA-N
MW269.56 g/mol
LogP3.78
Rot. Bonds3

About 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid (PubChem CID 54466422) has the molecular formula C10H11Cl3O2 and a molecular weight of 269.56 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
PubChem CID54466422
Molecular FormulaC10H11Cl3O2
Molecular Weight269.56 g/mol
Exact Mass267.98
IUPAC Name2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C=C(Cl)Cl)C1C(=O)O
InChIInChI=1S/C10H11Cl3O2/c1-10(2)6(8(10)9(14)15)3-5(11)4-7(12)13/h3-4,6,8H,1-2H3,(H,14,15)
InChIKeyXFENPJZAFYLVSM-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid (CID 54466422) is 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid is CC1(C)C(C=C(Cl)C=C(Cl)Cl)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
The InChIKey is XFENPJZAFYLVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O2/c1-10(2)6(8(10)9(14)15)3-5(11)4-7(12)13/h3-4,6,8H,1-2H3,(H,14,15).
What are the key properties of 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid has a molecular weight of 269.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,4,4-trichlorobuta-1,3-dienyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54466422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).