tert-butyl 4-(5-oxopentyl)benzoate

C16H22O3 — CID 10400485

IUPACtert-butyl 4-(5-oxopentyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCCC=O)cc1
InChIInChI=1S/C16H22O3/c1-16(2,3)19-15(18)14-10-8-13(9-11-14)7-5-4-6-12-17/h8-12H,4-7H2,1-3H3
InChIKeyCNKHCNASMZAJEI-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl 4-(5-oxopentyl)benzoate

tert-butyl 4-(5-oxopentyl)benzoate (PubChem CID 10400485) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 4-(5-oxopentyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(5-oxopentyl)benzoate
PubChem CID10400485
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nametert-butyl 4-(5-oxopentyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCCCC=O)cc1
InChIInChI=1S/C16H22O3/c1-16(2,3)19-15(18)14-10-8-13(9-11-14)7-5-4-6-12-17/h8-12H,4-7H2,1-3H3
InChIKeyCNKHCNASMZAJEI-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
methyl 4-hex-5-enylbenzoate
CID 15527474
5-(4-methylsulfanylphenyl)pentanal
CID 98014049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-oxopentyl)benzoate?
The IUPAC name of tert-butyl 4-(5-oxopentyl)benzoate (CID 10400485) is tert-butyl 4-(5-oxopentyl)benzoate.
What is the SMILES notation for tert-butyl 4-(5-oxopentyl)benzoate?
The canonical SMILES for tert-butyl 4-(5-oxopentyl)benzoate is CC(C)(C)OC(=O)c1ccc(CCCCC=O)cc1.
What is the InChIKey of tert-butyl 4-(5-oxopentyl)benzoate?
The InChIKey is CNKHCNASMZAJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-16(2,3)19-15(18)14-10-8-13(9-11-14)7-5-4-6-12-17/h8-12H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(5-oxopentyl)benzoate?
tert-butyl 4-(5-oxopentyl)benzoate has a molecular weight of 262.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-oxopentyl)benzoate is sourced from PubChem (CID 10400485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).