tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate

C27H54O9 — CID 160990095

IUPACtert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate
SMILESCC(C)(C)OC(=O)COCCCCCOCCO.CCCOCCCCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O4.C13H26O5/c1-5-9-16-10-7-6-8-11-17-12-13(15)18-14(2,3)4;1-13(2,3)18-12(15)11-17-9-6-4-5-8-16-10-7-14/h5-12H2,1-4H3;14H,4-11H2,1-3H3
InChIKeyTUMUKSKWKKPBPO-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.47
Rot. Bonds20

About tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate

tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate (PubChem CID 160990095) has the molecular formula C27H54O9 and a molecular weight of 522.72 g/mol. Its IUPAC name is tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate
PubChem CID160990095
Molecular FormulaC27H54O9
Molecular Weight522.72 g/mol
Exact Mass522.38
IUPAC Nametert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate
SMILESCC(C)(C)OC(=O)COCCCCCOCCO.CCCOCCCCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O4.C13H26O5/c1-5-9-16-10-7-6-8-11-17-12-13(15)18-14(2,3)4;1-13(2,3)18-12(15)11-17-9-6-4-5-8-16-10-7-14/h5-12H2,1-4H3;14H,4-11H2,1-3H3
InChIKeyTUMUKSKWKKPBPO-UHFFFAOYSA-N
XLogP4.47
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-hexoxypropoxy)acetate
CID 122428498
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 129012181
tert-butyl 2-[3-(6-methylheptoxy)propoxy]acetate
CID 167404760
tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane
CID 167602576
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
2-methylbutan-2-yl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]acetate
CID 166662738
tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 155606966
tert-butyl 2-[2-[2-[2-(6-azidohexoxy)ethoxy]ethoxy]ethoxy]acetate
CID 135390378
potassium;1-bromo-6-chlorohexane;tert-butyl 2-bromoacetate;tert-butyl 6-bromohexanoate;tert-butyl 2-[2-(6-chlorohexoxy)ethoxy]acetate;tert-butyl 6-[5-(6-chlorohexoxy)pentoxy]hexanoate;2-(6-chlorohexoxy)ethanol;5-(6-chlorohexoxy)pentan-1-ol;pentane-1,5-diol;hydroxide
CID 159358351
tert-butyl 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]acetate
CID 126480423
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
tert-butyl 2-[2-[2-[3-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate
CID 126602178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate?
The IUPAC name of tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate (CID 160990095) is tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate.
What is the SMILES notation for tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate?
The canonical SMILES for tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate is CC(C)(C)OC(=O)COCCCCCOCCO.CCCOCCCCCOCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate?
The InChIKey is TUMUKSKWKKPBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4.C13H26O5/c1-5-9-16-10-7-6-8-11-17-12-13(15)18-14(2,3)4;1-13(2,3)18-12(15)11-17-9-6-4-5-8-16-10-7-14/h5-12H2,1-4H3;14H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate?
tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate has a molecular weight of 522.72 g/mol, XLogP of 4.47, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(2-hydroxyethoxy)pentoxy]acetate;tert-butyl 2-(5-propoxypentoxy)acetate is sourced from PubChem (CID 160990095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).