tert-butyl 4-(4-cyclopropylphenoxy)butanoate

C17H24O3 — CID 163225140

IUPACtert-butyl 4-(4-cyclopropylphenoxy)butanoate
SMILESCC(C)(C)OC(=O)CCCOc1ccc(C2CC2)cc1
InChIInChI=1S/C17H24O3/c1-17(2,3)20-16(18)5-4-12-19-15-10-8-14(9-11-15)13-6-7-13/h8-11,13H,4-7,12H2,1-3H3
InChIKeyCXJCGEPECCSJCA-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl 4-(4-cyclopropylphenoxy)butanoate

tert-butyl 4-(4-cyclopropylphenoxy)butanoate (PubChem CID 163225140) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 4-(4-cyclopropylphenoxy)butanoate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyclopropylphenoxy)butanoate
PubChem CID163225140
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nametert-butyl 4-(4-cyclopropylphenoxy)butanoate
SMILESCC(C)(C)OC(=O)CCCOc1ccc(C2CC2)cc1
InChIInChI=1S/C17H24O3/c1-17(2,3)20-16(18)5-4-12-19-15-10-8-14(9-11-15)13-6-7-13/h8-11,13H,4-7,12H2,1-3H3
InChIKeyCXJCGEPECCSJCA-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-cyclopropylphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
CID 19602907
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl 4-(2-methylpyrimidin-5-yl)oxybutanoate;ethane
CID 170714957
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
CID 149301534
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 4-[4-[[4-(dimethylamino)phenyl]-hydroxy-[4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]methyl]phenoxy]butanoate
CID 23069535
[di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate
CID 18608443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyclopropylphenoxy)butanoate?
The IUPAC name of tert-butyl 4-(4-cyclopropylphenoxy)butanoate (CID 163225140) is tert-butyl 4-(4-cyclopropylphenoxy)butanoate.
What is the SMILES notation for tert-butyl 4-(4-cyclopropylphenoxy)butanoate?
The canonical SMILES for tert-butyl 4-(4-cyclopropylphenoxy)butanoate is CC(C)(C)OC(=O)CCCOc1ccc(C2CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-cyclopropylphenoxy)butanoate?
The InChIKey is CXJCGEPECCSJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-17(2,3)20-16(18)5-4-12-19-15-10-8-14(9-11-15)13-6-7-13/h8-11,13H,4-7,12H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyclopropylphenoxy)butanoate?
tert-butyl 4-(4-cyclopropylphenoxy)butanoate has a molecular weight of 276.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyclopropylphenoxy)butanoate is sourced from PubChem (CID 163225140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).