propan-2-yl 4-(3-chloropropyl)benzoate

C13H17ClO2 — CID 133056117

IUPACpropan-2-yl 4-(3-chloropropyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CCCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-10(2)16-13(15)12-7-5-11(6-8-12)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyHTAPVCUAVXIJKR-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.42
Rot. Bonds5

About propan-2-yl 4-(3-chloropropyl)benzoate

propan-2-yl 4-(3-chloropropyl)benzoate (PubChem CID 133056117) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is propan-2-yl 4-(3-chloropropyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(3-chloropropyl)benzoate
PubChem CID133056117
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Namepropan-2-yl 4-(3-chloropropyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CCCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-10(2)16-13(15)12-7-5-11(6-8-12)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyHTAPVCUAVXIJKR-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-ethylbenzoate
CID 583760
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293
propan-2-yl 4-(5-chloropentanoyloxy)benzoate
CID 69126414
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
4-(3-chloropropyl)benzoyl chloride
CID 86624859
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate
CID 43654361
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
CID 140513479

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3-chloropropyl)benzoate?
The IUPAC name of propan-2-yl 4-(3-chloropropyl)benzoate (CID 133056117) is propan-2-yl 4-(3-chloropropyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(3-chloropropyl)benzoate?
The canonical SMILES for propan-2-yl 4-(3-chloropropyl)benzoate is CC(C)OC(=O)c1ccc(CCCCl)cc1.
What is the InChIKey of propan-2-yl 4-(3-chloropropyl)benzoate?
The InChIKey is HTAPVCUAVXIJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-10(2)16-13(15)12-7-5-11(6-8-12)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of propan-2-yl 4-(3-chloropropyl)benzoate?
propan-2-yl 4-(3-chloropropyl)benzoate has a molecular weight of 240.73 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3-chloropropyl)benzoate is sourced from PubChem (CID 133056117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).