ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate

C54H110N2O5 — CID 176681337

IUPACethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate
SMILESCC.CC.CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCN(CCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN=O
InChIInChI=1S/C50H98N2O5.2C2H6/c1-5-9-13-17-21-23-27-31-37-47(35-29-25-19-15-11-7-3)45-56-49(53)39-33-42-52(44-41-51-55)43-34-40-50(54)57-46-48(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;2*1-2/h47-48H,5-46H2,1-4H3;2*1-2H3
InChIKeyLOUJYGNMAUOREX-UHFFFAOYSA-N
MW867.48 g/mol
LogP17.55
Rot. Bonds47

About ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate

ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate (PubChem CID 176681337) has the molecular formula C54H110N2O5 and a molecular weight of 867.48 g/mol. Its IUPAC name is ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate.

Molecular Properties

Compound Nameethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate
PubChem CID176681337
Molecular FormulaC54H110N2O5
Molecular Weight867.48 g/mol
Exact Mass866.84
IUPAC Nameethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate
SMILESCC.CC.CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCN(CCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN=O
InChIInChI=1S/C50H98N2O5.2C2H6/c1-5-9-13-17-21-23-27-31-37-47(35-29-25-19-15-11-7-3)45-56-49(53)39-33-42-52(44-41-51-55)43-34-40-50(54)57-46-48(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;2*1-2/h47-48H,5-46H2,1-4H3;2*1-2H3
InChIKeyLOUJYGNMAUOREX-UHFFFAOYSA-N
XLogP17.55
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.48
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl hexadecanoate
CID 3017919

Frequently Asked Questions

What is the IUPAC name of ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate?
The IUPAC name of ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate (CID 176681337) is ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate.
What is the SMILES notation for ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate?
The canonical SMILES for ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate is CC.CC.CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCN(CCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN=O.
What is the InChIKey of ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate?
The InChIKey is LOUJYGNMAUOREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O5.2C2H6/c1-5-9-13-17-21-23-27-31-37-47(35-29-25-19-15-11-7-3)45-56-49(53)39-33-42-52(44-41-51-55)43-34-40-50(54)57-46-48(36-30-26-20-16-12-8-4)38-32-28-24-22-18-14-10-6-2;2*1-2/h47-48H,5-46H2,1-4H3;2*1-2H3.
What are the key properties of ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate?
ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate has a molecular weight of 867.48 g/mol, XLogP of 17.55, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-octyldodecyl 4-[2-nitrosoethyl-[4-(2-octyldodecoxy)-4-oxobutyl]amino]butanoate is sourced from PubChem (CID 176681337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).