3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C10H6Cl6O3 — CID 138515793

IUPAC3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H6Cl6O3/c1-2(17)3-4(7(18)19)9(14)6(12)5(11)8(3,13)10(9,15)16/h3-4H,1H3,(H,18,19)
InChIKeyJGVLKRQPGOXJII-UHFFFAOYSA-N
MW386.87 g/mol
LogP3.74
Rot. Bonds2

About 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 138515793) has the molecular formula C10H6Cl6O3 and a molecular weight of 386.87 g/mol. Its IUPAC name is 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID138515793
Molecular FormulaC10H6Cl6O3
Molecular Weight386.87 g/mol
Exact Mass383.84
IUPAC Name3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C10H6Cl6O3/c1-2(17)3-4(7(18)19)9(14)6(12)5(11)8(3,13)10(9,15)16/h3-4H,1H3,(H,18,19)
InChIKeyJGVLKRQPGOXJII-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 138515793) is 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is JGVLKRQPGOXJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl6O3/c1-2(17)3-4(7(18)19)9(14)6(12)5(11)8(3,13)10(9,15)16/h3-4H,1H3,(H,18,19).
What are the key properties of 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 386.87 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 138515793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).