tert-butyl 8-(3-propan-2-ylphenoxy)octanoate

C21H34O3 — CID 134574821

IUPACtert-butyl 8-(3-propan-2-ylphenoxy)octanoate
SMILESCC(C)c1cccc(OCCCCCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H34O3/c1-17(2)18-12-11-13-19(16-18)23-15-10-8-6-7-9-14-20(22)24-21(3,4)5/h11-13,16-17H,6-10,14-15H2,1-5H3
InChIKeyKYNMAKHZBRVVBF-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.87
Rot. Bonds10

About tert-butyl 8-(3-propan-2-ylphenoxy)octanoate

tert-butyl 8-(3-propan-2-ylphenoxy)octanoate (PubChem CID 134574821) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl 8-(3-propan-2-ylphenoxy)octanoate.

Molecular Properties

Compound Nametert-butyl 8-(3-propan-2-ylphenoxy)octanoate
PubChem CID134574821
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nametert-butyl 8-(3-propan-2-ylphenoxy)octanoate
SMILESCC(C)c1cccc(OCCCCCCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H34O3/c1-17(2)18-12-11-13-19(16-18)23-15-10-8-6-7-9-14-20(22)24-21(3,4)5/h11-13,16-17H,6-10,14-15H2,1-5H3
InChIKeyKYNMAKHZBRVVBF-UHFFFAOYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.87
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

ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
CID 164593056
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate
CID 144887862
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
tert-butyl 3-(10-methoxy-10-oxodecoxy)benzoate
CID 67308434
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 7-[3,5-bis(hydroxymethyl)phenoxy]heptanoate
CID 168730127
1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
CID 92931897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-propan-2-ylphenoxy)octanoate?
The IUPAC name of tert-butyl 8-(3-propan-2-ylphenoxy)octanoate (CID 134574821) is tert-butyl 8-(3-propan-2-ylphenoxy)octanoate.
What is the SMILES notation for tert-butyl 8-(3-propan-2-ylphenoxy)octanoate?
The canonical SMILES for tert-butyl 8-(3-propan-2-ylphenoxy)octanoate is CC(C)c1cccc(OCCCCCCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 8-(3-propan-2-ylphenoxy)octanoate?
The InChIKey is KYNMAKHZBRVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-17(2)18-12-11-13-19(16-18)23-15-10-8-6-7-9-14-20(22)24-21(3,4)5/h11-13,16-17H,6-10,14-15H2,1-5H3.
What are the key properties of tert-butyl 8-(3-propan-2-ylphenoxy)octanoate?
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate has a molecular weight of 334.50 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-propan-2-ylphenoxy)octanoate is sourced from PubChem (CID 134574821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).