tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate

C21H36O5 — CID 168969824

IUPACtert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate
SMILESC=C/C=C(\C=C)COCCOCCOCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C21H36O5/c1-6-11-19(7-2)18-25-17-16-24-15-14-23-13-10-8-9-12-20(22)26-21(3,4)5/h6-7,11H,1-2,8-10,12-18H2,3-5H3/b19-11+
InChIKeyLWLCLLGYGJJEAC-YBFXNURJSA-N
MW368.51 g/mol
LogP4.24
Rot. Bonds16

About tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate

tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate (PubChem CID 168969824) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate
PubChem CID168969824
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nametert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate
SMILESC=C/C=C(\C=C)COCCOCCOCCCCCC(=O)OC(C)(C)C
InChIInChI=1S/C21H36O5/c1-6-11-19(7-2)18-25-17-16-24-15-14-23-13-10-8-9-12-20(22)26-21(3,4)5/h6-7,11H,1-2,8-10,12-18H2,3-5H3/b19-11+
InChIKeyLWLCLLGYGJJEAC-YBFXNURJSA-N
XLogP4.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
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 4-[2-(2-oxopropoxy)ethoxy]butanoate
CID 158408428
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
tert-butyl 5-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]pentanoate;prop-2-enyl 5-[2-[2-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]ethoxy]ethoxy]pentanoate
CID 159287274
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
tert-butyl 4-[2-[2-[2-(3-oxo-3-prop-2-enoxypropoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 158205428
tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate
CID 140844516
acetonitrile;6-bromohexan-1-ol;tert-butyl 3-(6-bromohexoxy)propanoate;tert-butyl prop-2-enoate;methane
CID 167661793
tert-butyl 3-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate;tert-butyl prop-2-enoate;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 158563405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate?
The IUPAC name of tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate (CID 168969824) is tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate.
What is the SMILES notation for tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate?
The canonical SMILES for tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate is C=C/C=C(\C=C)COCCOCCOCCCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate?
The InChIKey is LWLCLLGYGJJEAC-YBFXNURJSA-N. The full InChI is InChI=1S/C21H36O5/c1-6-11-19(7-2)18-25-17-16-24-15-14-23-13-10-8-9-12-20(22)26-21(3,4)5/h6-7,11H,1-2,8-10,12-18H2,3-5H3/b19-11+.
What are the key properties of tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate?
tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate has a molecular weight of 368.51 g/mol, XLogP of 4.24, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[2-[(2E)-2-ethenylpenta-2,4-dienoxy]ethoxy]ethoxy]hexanoate is sourced from PubChem (CID 168969824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).