tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate

C16H28O5 — CID 177270276

IUPACtert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
SMILESC#CCOCCOCCOCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-5-9-18-11-13-20-14-12-19-10-7-6-8-15(17)21-16(2,3)4/h1H,6-14H2,2-4H3
InChIKeyLYWISWKVRTVWRD-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.18
Rot. Bonds12

About tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate

tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate (PubChem CID 177270276) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
PubChem CID177270276
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Nametert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
SMILESC#CCOCCOCCOCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C16H28O5/c1-5-9-18-11-13-20-14-12-19-10-7-6-8-15(17)21-16(2,3)4/h1H,6-14H2,2-4H3
InChIKeyLYWISWKVRTVWRD-UHFFFAOYSA-N
XLogP2.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate 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 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
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
tert-butyl oct-7-ynoate
CID 162776482
methyl 4-prop-2-ynoxybutanoate
CID 43378199
tert-butyl undec-10-ynoate
CID 134894992
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate?
The IUPAC name of tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate (CID 177270276) is tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate?
The canonical SMILES for tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate is C#CCOCCOCCOCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate?
The InChIKey is LYWISWKVRTVWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-5-9-18-11-13-20-14-12-19-10-7-6-8-15(17)21-16(2,3)4/h1H,6-14H2,2-4H3.
What are the key properties of tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate?
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate has a molecular weight of 300.40 g/mol, XLogP of 2.18, 12 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-prop-2-ynoxyethoxy)ethoxy]pentanoate is sourced from PubChem (CID 177270276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).