4,4-dichlorobutyl benzoate

C11H12Cl2O2 — CID 154188373

IUPAC4,4-dichlorobutyl benzoate
SMILESO=C(OCCCC(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H12Cl2O2/c12-10(13)7-4-8-15-11(14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyGNJACSJZOIWHHF-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.43
Rot. Bonds5

About 4,4-dichlorobutyl benzoate

4,4-dichlorobutyl benzoate (PubChem CID 154188373) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 4,4-dichlorobutyl benzoate.

Molecular Properties

Compound Name4,4-dichlorobutyl benzoate
PubChem CID154188373
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name4,4-dichlorobutyl benzoate
SMILESO=C(OCCCC(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H12Cl2O2/c12-10(13)7-4-8-15-11(14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKeyGNJACSJZOIWHHF-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.43
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

(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
12-chlorododecyl benzoate
CID 89400525
4-bromopentyl benzoate
CID 11288720
4-methoxypentyl benzoate
CID 177401647
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
4-methylheptyl benzoate
CID 163114376
5-oxopentyl benzoate
CID 569875
14-methylpentadecyl benzoate
CID 141181298
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
(111C)butyl benzoate
CID 11994383
[4,4-bis(3-benzoyloxypropyl)-7-chloroheptyl] benzoate
CID 89227631
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of 4,4-dichlorobutyl benzoate?
The IUPAC name of 4,4-dichlorobutyl benzoate (CID 154188373) is 4,4-dichlorobutyl benzoate.
What is the SMILES notation for 4,4-dichlorobutyl benzoate?
The canonical SMILES for 4,4-dichlorobutyl benzoate is O=C(OCCCC(Cl)Cl)c1ccccc1.
What is the InChIKey of 4,4-dichlorobutyl benzoate?
The InChIKey is GNJACSJZOIWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c12-10(13)7-4-8-15-11(14)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 4,4-dichlorobutyl benzoate?
4,4-dichlorobutyl benzoate has a molecular weight of 247.12 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichlorobutyl benzoate is sourced from PubChem (CID 154188373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).