tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate

C18H28O7 — CID 144887862

IUPACtert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOc1cccc(C(O)O)c1
InChIInChI=1S/C18H28O7/c1-18(2,3)25-16(19)7-8-22-9-10-23-11-12-24-15-6-4-5-14(13-15)17(20)21/h4-6,13,17,20-21H,7-12H2,1-3H3
InChIKeyNTKDHIJXFOWZDW-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.81
Rot. Bonds11

About tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate (PubChem CID 144887862) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate
PubChem CID144887862
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Nametert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCOCCOc1cccc(C(O)O)c1
InChIInChI=1S/C18H28O7/c1-18(2,3)25-16(19)7-8-22-9-10-23-11-12-24-15-6-4-5-14(13-15)17(20)21/h4-6,13,17,20-21H,7-12H2,1-3H3
InChIKeyNTKDHIJXFOWZDW-UHFFFAOYSA-N
XLogP1.81
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate 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 3-[2-[2-[2-[[2-(dihydroxymethyl)-4-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67427098
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
tert-butyl 3-[3-(trifluoromethyl)phenoxy]propanoate
CID 116659124
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89407762
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanol
CID 106453772
ethyl 2-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]-2-phenylacetate
CID 171639903
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67296391
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
CID 175103356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate (CID 144887862) is tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOc1cccc(C(O)O)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate?
The InChIKey is NTKDHIJXFOWZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c1-18(2,3)25-16(19)7-8-22-9-10-23-11-12-24-15-6-4-5-14(13-15)17(20)21/h4-6,13,17,20-21H,7-12H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate has a molecular weight of 356.42 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[3-(dihydroxymethyl)phenoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 144887862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).