2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate

C54H105NO5 — CID 167213359

IUPAC2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
SMILESC/C=C/CCCCCC(CCCCCCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C54H105NO5/c1-5-9-13-17-21-23-27-33-41-51(39-31-25-19-15-11-7-3)49-59-53(57)43-35-29-37-45-55(47-48-56)46-38-30-36-44-54(58)60-50-52(40-32-26-20-16-12-8-4)42-34-28-24-22-18-14-10-6-2/h7,11,51-52,56H,5-6,8-10,12-50H2,1-4H3/b11-7+
InChIKeyKZKRMKDKQOQCDZ-YRNVUSSQSA-N
MW848.44 g/mol
LogP16.06
Rot. Bonds49

About 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate

2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate (PubChem CID 167213359) has the molecular formula C54H105NO5 and a molecular weight of 848.44 g/mol. Its IUPAC name is 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
PubChem CID167213359
Molecular FormulaC54H105NO5
Molecular Weight848.44 g/mol
Exact Mass847.80
IUPAC Name2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
SMILESC/C=C/CCCCCC(CCCCCCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C54H105NO5/c1-5-9-13-17-21-23-27-33-41-51(39-31-25-19-15-11-7-3)49-59-53(57)43-35-29-37-45-55(47-48-56)46-38-30-36-44-54(58)60-50-52(40-32-26-20-16-12-8-4)42-34-28-24-22-18-14-10-6-2/h7,11,51-52,56H,5-6,8-10,12-50H2,1-4H3/b11-7+
InChIKeyKZKRMKDKQOQCDZ-YRNVUSSQSA-N
XLogP16.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.44
LogP ≤ 516.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate with MolForge

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Related Compounds

2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
6-[2-hydroxyethyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]hexyl (Z)-octadec-9-enoate
CID 171770944
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
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-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
CID 169121769
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338
methyl 12-[2-hydroxyethyl-(12-methoxy-12-oxododecyl)amino]dodecanoate;[(Z)-non-2-enyl] 8-[2-hydroxyethyl-[8-[(Z)-non-2-enoxy]-8-oxooctyl]amino]octanoate;nonyl 8-[2-hydroxyethyl-[7-(2-octyldecoxy)-7-oxoheptyl]amino]octanoate;[(Z)-undec-2-enyl] 6-[2-hydroxyethyl-[6-oxo-6-[(Z)-undec-2-enoxy]hexyl]amino]hexanoate;undecyl 6-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
CID 157342045
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate (CID 167213359) is 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate is C/C=C/CCCCCC(CCCCCCCCCC)COC(=O)CCCCCN(CCO)CCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate?
The InChIKey is KZKRMKDKQOQCDZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C54H105NO5/c1-5-9-13-17-21-23-27-33-41-51(39-31-25-19-15-11-7-3)49-59-53(57)43-35-29-37-45-55(47-48-56)46-38-30-36-44-54(58)60-50-52(40-32-26-20-16-12-8-4)42-34-28-24-22-18-14-10-6-2/h7,11,51-52,56H,5-6,8-10,12-50H2,1-4H3/b11-7+.
What are the key properties of 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate?
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate has a molecular weight of 848.44 g/mol, XLogP of 16.06, 49 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 167213359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).