tert-butyl 3-tert-butyl-7-phenoxyheptanoate

C21H34O3 — CID 71048741

IUPACtert-butyl 3-tert-butyl-7-phenoxyheptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCOc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-20(2,3)17(16-19(22)24-21(4,5)6)12-10-11-15-23-18-13-8-7-9-14-18/h7-9,13-14,17H,10-12,15-16H2,1-6H3
InChIKeyGFKAYAGNEOEOAY-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl 3-tert-butyl-7-phenoxyheptanoate

tert-butyl 3-tert-butyl-7-phenoxyheptanoate (PubChem CID 71048741) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl 3-tert-butyl-7-phenoxyheptanoate.

Molecular Properties

Compound Nametert-butyl 3-tert-butyl-7-phenoxyheptanoate
PubChem CID71048741
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nametert-butyl 3-tert-butyl-7-phenoxyheptanoate
SMILESCC(C)(C)OC(=O)CC(CCCCOc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H34O3/c1-20(2,3)17(16-19(22)24-21(4,5)6)12-10-11-15-23-18-13-8-7-9-14-18/h7-9,13-14,17H,10-12,15-16H2,1-6H3
InChIKeyGFKAYAGNEOEOAY-UHFFFAOYSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 2-(2-phenoxyethylamino)acetate
CID 60676799
methyl 3-hydroxy-7-phenoxyheptanoate
CID 18767528
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-(4-fluorophenoxy)heptanoate
CID 10412252
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
2-ethyl-5-phenoxypentanoic acid
CID 62936111
3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
CID 70303868
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
4-O-tert-butyl 1-O-[(3R)-2,4-dimethyl-3-phenoxypentan-2-yl] 2-methylbutanedioate
CID 157361232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tert-butyl-7-phenoxyheptanoate?
The IUPAC name of tert-butyl 3-tert-butyl-7-phenoxyheptanoate (CID 71048741) is tert-butyl 3-tert-butyl-7-phenoxyheptanoate.
What is the SMILES notation for tert-butyl 3-tert-butyl-7-phenoxyheptanoate?
The canonical SMILES for tert-butyl 3-tert-butyl-7-phenoxyheptanoate is CC(C)(C)OC(=O)CC(CCCCOc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-tert-butyl-7-phenoxyheptanoate?
The InChIKey is GFKAYAGNEOEOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-20(2,3)17(16-19(22)24-21(4,5)6)12-10-11-15-23-18-13-8-7-9-14-18/h7-9,13-14,17H,10-12,15-16H2,1-6H3.
What are the key properties of tert-butyl 3-tert-butyl-7-phenoxyheptanoate?
tert-butyl 3-tert-butyl-7-phenoxyheptanoate has a molecular weight of 334.50 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tert-butyl-7-phenoxyheptanoate is sourced from PubChem (CID 71048741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).