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

C18H26O4 — CID 14774610

IUPACtert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
SMILESCCOC(=O)CCCCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O4/c1-5-21-16(19)9-7-6-8-14-10-12-15(13-11-14)17(20)22-18(2,3)4/h10-13H,5-9H2,1-4H3
InChIKeyTYMQDBAZJMUVDT-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.92
Rot. Bonds7

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

tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate (PubChem CID 14774610) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
PubChem CID14774610
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nametert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
SMILESCCOC(=O)CCCCc1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H26O4/c1-5-21-16(19)9-7-6-8-14-10-12-15(13-11-14)17(20)22-18(2,3)4/h10-13H,5-9H2,1-4H3
InChIKeyTYMQDBAZJMUVDT-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
tert-butyl 4-[4-[4-(5-ethoxy-5-oxopentyl)piperazin-1-yl]butylamino]benzoate
CID 68965317
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
CID 143472880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate?
The IUPAC name of tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate (CID 14774610) is tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate.
What is the SMILES notation for tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate?
The canonical SMILES for tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate is CCOC(=O)CCCCc1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate?
The InChIKey is TYMQDBAZJMUVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-21-16(19)9-7-6-8-14-10-12-15(13-11-14)17(20)22-18(2,3)4/h10-13H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate?
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate has a molecular weight of 306.40 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate is sourced from PubChem (CID 14774610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).