tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate

C28H46O3 — CID 91069053

IUPACtert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H46O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-28(5,6)26(29)31-27(2,3)4/h8-9,11-12,14-15,17-18,20-21H,7,10,13,16,19,22-25H2,1-6H3
InChIKeyGCLOHEFTYUTEJM-UHFFFAOYSA-N
MW430.67 g/mol
LogP8.05
Rot. Bonds16

About tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate

tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate (PubChem CID 91069053) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
PubChem CID91069053
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Nametert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H46O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-28(5,6)26(29)31-27(2,3)4/h8-9,11-12,14-15,17-18,20-21H,7,10,13,16,19,22-25H2,1-6H3
InChIKeyGCLOHEFTYUTEJM-UHFFFAOYSA-N
XLogP8.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-methyl-N-oxopropanamide
CID 88557290
ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175345023
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 123930486
4-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]docosa-13,16,19-trienoic acid
CID 173420347
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
CID 123961126
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine
CID 173108193
octadeca-9,12,15-trienyl 2-sulfanylacetate
CID 54295287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate (CID 91069053) is tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate is CCC=CCC=CCC=CCC=CCC=CCCCCOC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate?
The InChIKey is GCLOHEFTYUTEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-28(5,6)26(29)31-27(2,3)4/h8-9,11-12,14-15,17-18,20-21H,7,10,13,16,19,22-25H2,1-6H3.
What are the key properties of tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate?
tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate has a molecular weight of 430.67 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate is sourced from PubChem (CID 91069053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).