1,1,1,3,5-pentachloropent-4-en-2-yl acetate

C7H7Cl5O2 — CID 91999478

IUPAC1,1,1,3,5-pentachloropent-4-en-2-yl acetate
SMILESCC(=O)OC(C(Cl)C=CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl5O2/c1-4(13)14-6(7(10,11)12)5(9)2-3-8/h2-3,5-6H,1H3
InChIKeyRLGLFBWVBHHRGM-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.65
Rot. Bonds3

About 1,1,1,3,5-pentachloropent-4-en-2-yl acetate

1,1,1,3,5-pentachloropent-4-en-2-yl acetate (PubChem CID 91999478) has the molecular formula C7H7Cl5O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1,1,1,3,5-pentachloropent-4-en-2-yl acetate.

Molecular Properties

Compound Name1,1,1,3,5-pentachloropent-4-en-2-yl acetate
PubChem CID91999478
Molecular FormulaC7H7Cl5O2
Molecular Weight300.40 g/mol
Exact Mass297.89
IUPAC Name1,1,1,3,5-pentachloropent-4-en-2-yl acetate
SMILESCC(=O)OC(C(Cl)C=CCl)C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl5O2/c1-4(13)14-6(7(10,11)12)5(9)2-3-8/h2-3,5-6H,1H3
InChIKeyRLGLFBWVBHHRGM-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.65
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 1,1,1,3,5-pentachloropent-4-en-2-yl acetate?
The IUPAC name of 1,1,1,3,5-pentachloropent-4-en-2-yl acetate (CID 91999478) is 1,1,1,3,5-pentachloropent-4-en-2-yl acetate.
What is the SMILES notation for 1,1,1,3,5-pentachloropent-4-en-2-yl acetate?
The canonical SMILES for 1,1,1,3,5-pentachloropent-4-en-2-yl acetate is CC(=O)OC(C(Cl)C=CCl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3,5-pentachloropent-4-en-2-yl acetate?
The InChIKey is RLGLFBWVBHHRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl5O2/c1-4(13)14-6(7(10,11)12)5(9)2-3-8/h2-3,5-6H,1H3.
What are the key properties of 1,1,1,3,5-pentachloropent-4-en-2-yl acetate?
1,1,1,3,5-pentachloropent-4-en-2-yl acetate has a molecular weight of 300.40 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,5-pentachloropent-4-en-2-yl acetate is sourced from PubChem (CID 91999478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).