1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one

C40H79NO3 — CID 171836856

IUPAC1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)CCCN(CCO)CCCCCCCCCCC(=O)CCCCC
InChIInChI=1S/C40H79NO3/c1-4-7-10-12-18-23-28-38(29-24-19-13-11-8-5-2)37-40(44)32-27-34-41(35-36-42)33-26-21-17-15-14-16-20-25-31-39(43)30-22-9-6-3/h38,42H,4-37H2,1-3H3
InChIKeyIBSSDXKAEWRJSU-UHFFFAOYSA-N
MW622.08 g/mol
LogP11.80
Rot. Bonds37

About 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one

1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one (PubChem CID 171836856) has the molecular formula C40H79NO3 and a molecular weight of 622.08 g/mol. Its IUPAC name is 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one.

Molecular Properties

Compound Name1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one
PubChem CID171836856
Molecular FormulaC40H79NO3
Molecular Weight622.08 g/mol
Exact Mass621.61
IUPAC Name1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one
SMILESCCCCCCCCC(CCCCCCCC)CC(=O)CCCN(CCO)CCCCCCCCCCC(=O)CCCCC
InChIInChI=1S/C40H79NO3/c1-4-7-10-12-18-23-28-38(29-24-19-13-11-8-5-2)37-40(44)32-27-34-41(35-36-42)33-26-21-17-15-14-16-20-25-31-39(43)30-22-9-6-3/h38,42H,4-37H2,1-3H3
InChIKeyIBSSDXKAEWRJSU-UHFFFAOYSA-N
XLogP11.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
1-[ethyl(2-hydroxyethyl)amino]tridecan-7-one
CID 171836778
9-(bromomethyl)pentacosan-7-one
CID 57284999
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
8-[2-hydroxyethyl(8-octylhexadecyl)amino]-N-methyl-N-nonyloctanamide
CID 170755316
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
CID 170754920
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
2-[2-hydroxyethyl(4-oxopentadecyl)amino]acetic acid
CID 58572256
23-dodecylpentatriacontan-12-one
CID 140659228
1-(dimethylamino)-11-hexylheptadecan-6-one
CID 170053331

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one?
The IUPAC name of 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one (CID 171836856) is 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one.
What is the SMILES notation for 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one?
The canonical SMILES for 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one is CCCCCCCCC(CCCCCCCC)CC(=O)CCCN(CCO)CCCCCCCCCCC(=O)CCCCC.
What is the InChIKey of 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one?
The InChIKey is IBSSDXKAEWRJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO3/c1-4-7-10-12-18-23-28-38(29-24-19-13-11-8-5-2)37-40(44)32-27-34-41(35-36-42)33-26-21-17-15-14-16-20-25-31-39(43)30-22-9-6-3/h38,42H,4-37H2,1-3H3.
What are the key properties of 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one?
1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one has a molecular weight of 622.08 g/mol, XLogP of 11.80, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one is sourced from PubChem (CID 171836856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).