tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate

C19H28O5 — CID 58498087

IUPACtert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
SMILESCCCCOc1ccc(OCC(=O)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O5/c1-5-6-13-22-16-8-10-17(11-9-16)23-14-15(20)7-12-18(21)24-19(2,3)4/h8-11H,5-7,12-14H2,1-4H3
InChIKeyKPSBYNDUPBVKHL-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.94
Rot. Bonds10

About tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate

tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate (PubChem CID 58498087) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
PubChem CID58498087
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nametert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
SMILESCCCCOc1ccc(OCC(=O)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O5/c1-5-6-13-22-16-8-10-17(11-9-16)23-14-15(20)7-12-18(21)24-19(2,3)4/h8-11H,5-7,12-14H2,1-4H3
InChIKeyKPSBYNDUPBVKHL-UHFFFAOYSA-N
XLogP3.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
CID 142653936
1-(4-bromophenoxy)hexan-2-one
CID 162197301
tert-butyl 4-(4-cyclopropylphenoxy)butanoate
CID 163225140
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
2-(4-butoxyphenoxy)acetamide
CID 22974475
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 3-[2-methyl-2-(4-octoxyphenyl)morpholin-4-yl]propanoate
CID 67032995
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate?
The IUPAC name of tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate (CID 58498087) is tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate.
What is the SMILES notation for tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate?
The canonical SMILES for tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate is CCCCOc1ccc(OCC(=O)CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate?
The InChIKey is KPSBYNDUPBVKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-5-6-13-22-16-8-10-17(11-9-16)23-14-15(20)7-12-18(21)24-19(2,3)4/h8-11H,5-7,12-14H2,1-4H3.
What are the key properties of tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate?
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate has a molecular weight of 336.43 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate is sourced from PubChem (CID 58498087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).