5,5-dichloropentyl acetate

C7H12Cl2O2 — CID 57290861

IUPAC5,5-dichloropentyl acetate
SMILESCC(=O)OCCCCC(Cl)Cl
InChIInChI=1S/C7H12Cl2O2/c1-6(10)11-5-3-2-4-7(8)9/h7H,2-5H2,1H3
InChIKeyQJAPNIABQOIVNI-UHFFFAOYSA-N
MW199.08 g/mol
LogP2.52
Rot. Bonds5

About 5,5-dichloropentyl acetate

5,5-dichloropentyl acetate (PubChem CID 57290861) has the molecular formula C7H12Cl2O2 and a molecular weight of 199.08 g/mol. Its IUPAC name is 5,5-dichloropentyl acetate.

Molecular Properties

Compound Name5,5-dichloropentyl acetate
PubChem CID57290861
Molecular FormulaC7H12Cl2O2
Molecular Weight199.08 g/mol
Exact Mass198.02
IUPAC Name5,5-dichloropentyl acetate
SMILESCC(=O)OCCCCC(Cl)Cl
InChIInChI=1S/C7H12Cl2O2/c1-6(10)11-5-3-2-4-7(8)9/h7H,2-5H2,1H3
InChIKeyQJAPNIABQOIVNI-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.08
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloroheptyl acetate
CID 527863
8-chlorododecyl acetate
CID 527906
11-chlorohexadecyl acetate
CID 527909
6-chlorotetradecyl acetate
CID 527961
5-chlorohexadecyl acetate
CID 527919
6-methylheptyl acetate
CID 175958030
11-acetyloxyundecyl acetate
CID 87784419
5-hydroxyhexyl acetate;hydrate
CID 175237271
4-chlorododecyl acetate
CID 527902
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
8-chlorooctyl acetate
CID 527879

Frequently Asked Questions

What is the IUPAC name of 5,5-dichloropentyl acetate?
The IUPAC name of 5,5-dichloropentyl acetate (CID 57290861) is 5,5-dichloropentyl acetate.
What is the SMILES notation for 5,5-dichloropentyl acetate?
The canonical SMILES for 5,5-dichloropentyl acetate is CC(=O)OCCCCC(Cl)Cl.
What is the InChIKey of 5,5-dichloropentyl acetate?
The InChIKey is QJAPNIABQOIVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O2/c1-6(10)11-5-3-2-4-7(8)9/h7H,2-5H2,1H3.
What are the key properties of 5,5-dichloropentyl acetate?
5,5-dichloropentyl acetate has a molecular weight of 199.08 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloropentyl acetate is sourced from PubChem (CID 57290861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).