tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate

C19H27IO4 — CID 14774614

IUPACtert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate
SMILESCCOC(=O)C(I)CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27IO4/c1-6-23-18(22)16(20)12-7-13(2)14-8-10-15(11-9-14)17(21)24-19(3,4)5/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyCVNKQYFVZLCDDD-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate

tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate (PubChem CID 14774614) has the molecular formula C19H27IO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate
PubChem CID14774614
Molecular FormulaC19H27IO4
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Nametert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate
SMILESCCOC(=O)C(I)CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H27IO4/c1-6-23-18(22)16(20)12-7-13(2)14-8-10-15(11-9-14)17(21)24-19(3,4)5/h8-11,13,16H,6-7,12H2,1-5H3
InChIKeyCVNKQYFVZLCDDD-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949
tert-butyl 4-(1-bromoethyl)benzoate
CID 67484052
tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
CID 58349469
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
propan-2-yl 4-[(2R)-5,5-dimethylhexan-2-yl]benzoate
CID 58353931
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
phenyl 4-pentan-2-ylbenzoate
CID 57043329
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate?
The IUPAC name of tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate (CID 14774614) is tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate?
The canonical SMILES for tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate is CCOC(=O)C(I)CCC(C)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate?
The InChIKey is CVNKQYFVZLCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IO4/c1-6-23-18(22)16(20)12-7-13(2)14-8-10-15(11-9-14)17(21)24-19(3,4)5/h8-11,13,16H,6-7,12H2,1-5H3.
What are the key properties of tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate?
tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate has a molecular weight of 446.33 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate is sourced from PubChem (CID 14774614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).