ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate

C49H99NO4 — CID 171107837

IUPACethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
SMILESC=C(CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)OCC(CCCCCC)CCCCCCCC.CC
InChIInChI=1S/C47H93NO4.C2H6/c1-6-10-14-18-20-27-35-45(33-25-16-12-8-3)42-51-44(5)32-24-22-30-38-48(40-41-49)39-31-23-29-37-47(50)52-43-46(34-26-17-13-9-4)36-28-21-19-15-11-7-2;1-2/h45-46,49H,5-43H2,1-4H3;1-2H3
InChIKeyOKQSAOBRVSORAA-UHFFFAOYSA-N
MW766.33 g/mol
LogP15.18
Rot. Bonds43

About ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate

ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate (PubChem CID 171107837) has the molecular formula C49H99NO4 and a molecular weight of 766.33 g/mol. Its IUPAC name is ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Nameethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
PubChem CID171107837
Molecular FormulaC49H99NO4
Molecular Weight766.33 g/mol
Exact Mass765.76
IUPAC Nameethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
SMILESC=C(CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)OCC(CCCCCC)CCCCCCCC.CC
InChIInChI=1S/C47H93NO4.C2H6/c1-6-10-14-18-20-27-35-45(33-25-16-12-8-3)42-51-44(5)32-24-22-30-38-48(40-41-49)39-31-23-29-37-47(50)52-43-46(34-26-17-13-9-4)36-28-21-19-15-11-7-2;1-2/h45-46,49H,5-43H2,1-4H3;1-2H3
InChIKeyOKQSAOBRVSORAA-UHFFFAOYSA-N
XLogP15.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.33
LogP ≤ 515.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)hept-6-enyl]amino]hexanoate
CID 156805406
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338

Frequently Asked Questions

What is the IUPAC name of ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate (CID 171107837) is ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate is C=C(CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)OCC(CCCCCC)CCCCCCCC.CC.
What is the InChIKey of ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is OKQSAOBRVSORAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93NO4.C2H6/c1-6-10-14-18-20-27-35-45(33-25-16-12-8-3)42-51-44(5)32-24-22-30-38-48(40-41-49)39-31-23-29-37-47(50)52-43-46(34-26-17-13-9-4)36-28-21-19-15-11-7-2;1-2/h45-46,49H,5-43H2,1-4H3;1-2H3.
What are the key properties of ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate?
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 766.33 g/mol, XLogP of 15.18, 43 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 171107837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).