2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate

C28H19NO5 — CID 89114642

IUPAC2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COCCOC(=O)NCCOC(=O)C(C)CC
InChIInChI=1S/C28H19NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-25-34-28(31)29-21-23-33-27(30)26(3)5-2/h1,26H,5,21,23-25H2,2-3H3,(H,29,31)
InChIKeyCTTWIXAIGYIZGG-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.94
Rot. Bonds8

About 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate

2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate (PubChem CID 89114642) has the molecular formula C28H19NO5 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate
PubChem CID89114642
Molecular FormulaC28H19NO5
Molecular Weight449.46 g/mol
Exact Mass449.13
IUPAC Name2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#COCCOC(=O)NCCOC(=O)C(C)CC
InChIInChI=1S/C28H19NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-25-34-28(31)29-21-23-33-27(30)26(3)5-2/h1,26H,5,21,23-25H2,2-3H3,(H,29,31)
InChIKeyCTTWIXAIGYIZGG-UHFFFAOYSA-N
XLogP0.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-oxopropanoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 59137886
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
butyl 6-[2-(2-methylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 59445745
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
5-O-butyl 1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 3-O-octadeca-1,3,5,7,9,11,13,15,17-nonaynyl 1-methylheptane-1,3,5-tricarboxylate;butyl prop-2-enoate
CID 90810469
2-methylbutanenitrile;2-methylbutanoic acid;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylbutanoate
CID 123700483
2-(hexoxycarbonylamino)ethyl 2-methylpentanoate
CID 145312831
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
propyl (2R)-2-methylbutanoate
CID 86306230
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
octadeca-1,3,5,7,9,11,13,15,17-nonaynyl N-[5-[[6-(methoxycarbonylamino)hexyl-[6-(2-methoxyethoxycarbonylamino)hexylcarbamoyl]carbamoyl]amino]pentyl]carbamate
CID 59095543
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate (CID 89114642) is 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate is C#CC#CC#CC#CC#CC#CC#CC#CC#COCCOC(=O)NCCOC(=O)C(C)CC.
What is the InChIKey of 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate?
The InChIKey is CTTWIXAIGYIZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-25-34-28(31)29-21-23-33-27(30)26(3)5-2/h1,26H,5,21,23-25H2,2-3H3,(H,29,31).
What are the key properties of 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate?
2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate has a molecular weight of 449.46 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxyethoxycarbonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 89114642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).