2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate

C30H59NO4 — CID 171797338

IUPAC2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCN(CCO)CCCC=O
InChIInChI=1S/C30H59NO4/c1-3-5-7-9-11-12-14-16-21-29(20-15-13-10-8-6-4-2)28-35-30(34)22-19-24-31(25-27-33)23-17-18-26-32/h26,29,33H,3-25,27-28H2,1-2H3
InChIKeyFUCCWPLJRCFDJL-UHFFFAOYSA-N
MW497.81 g/mol
LogP7.48
Rot. Bonds28

About 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate

2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate (PubChem CID 171797338) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate.

Molecular Properties

Compound Name2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
PubChem CID171797338
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Name2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCN(CCO)CCCC=O
InChIInChI=1S/C30H59NO4/c1-3-5-7-9-11-12-14-16-21-29(20-15-13-10-8-6-4-2)28-35-30(34)22-19-24-31(25-27-33)23-17-18-26-32/h26,29,33H,3-25,27-28H2,1-2H3
InChIKeyFUCCWPLJRCFDJL-UHFFFAOYSA-N
XLogP7.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldecyl 8-[2-hydroxyethyl(8-oxooctyl)amino]octanoate
CID 176916994
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-octyldodecyl 6-[2-hydroxyethyl-[6-[2-[(E)-oct-6-enyl]dodecoxy]-6-oxohexyl]amino]hexanoate
CID 167213359
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
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
ethane;2-hexyldecyl 6-[6-(2-hexyldecoxy)hept-6-enyl-(2-hydroxyethyl)amino]hexanoate
CID 171107837
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 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate?
The IUPAC name of 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate (CID 171797338) is 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate.
What is the SMILES notation for 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate?
The canonical SMILES for 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCN(CCO)CCCC=O.
What is the InChIKey of 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate?
The InChIKey is FUCCWPLJRCFDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO4/c1-3-5-7-9-11-12-14-16-21-29(20-15-13-10-8-6-4-2)28-35-30(34)22-19-24-31(25-27-33)23-17-18-26-32/h26,29,33H,3-25,27-28H2,1-2H3.
What are the key properties of 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate?
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate has a molecular weight of 497.81 g/mol, XLogP of 7.48, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate is sourced from PubChem (CID 171797338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).