tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate

C19H37ClO5 — CID 129086852

IUPACtert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCOCCOCCCCCCCl
InChIInChI=1S/C19H37ClO5/c1-19(2,3)25-18(21)10-6-9-13-23-15-17-24-16-14-22-12-8-5-4-7-11-20/h4-17H2,1-3H3
InChIKeyBMWIFJLUKBTGND-UHFFFAOYSA-N
MW380.95 g/mol
LogP4.35
Rot. Bonds17

About tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate

tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate (PubChem CID 129086852) has the molecular formula C19H37ClO5 and a molecular weight of 380.95 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
PubChem CID129086852
Molecular FormulaC19H37ClO5
Molecular Weight380.95 g/mol
Exact Mass380.23
IUPAC Nametert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCOCCOCCCCCCCl
InChIInChI=1S/C19H37ClO5/c1-19(2,3)25-18(21)10-6-9-13-23-15-17-24-16-14-22-12-8-5-4-7-11-20/h4-17H2,1-3H3
InChIKeyBMWIFJLUKBTGND-UHFFFAOYSA-N
XLogP4.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
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 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate
CID 140844516
tert-butyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171589315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate?
The IUPAC name of tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate (CID 129086852) is tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate?
The canonical SMILES for tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate is CC(C)(C)OC(=O)CCCCOCCOCCOCCCCCCCl.
What is the InChIKey of tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate?
The InChIKey is BMWIFJLUKBTGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37ClO5/c1-19(2,3)25-18(21)10-6-9-13-23-15-17-24-16-14-22-12-8-5-4-7-11-20/h4-17H2,1-3H3.
What are the key properties of tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate?
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate has a molecular weight of 380.95 g/mol, XLogP of 4.35, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate is sourced from PubChem (CID 129086852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).