10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one

C27H53NO3 — CID 170755289

IUPAC10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one
SMILESC=CC(=O)CCCCCCCN(CCO)CCCCCCCOCCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-6-7-13-18-25-31-26-19-14-9-12-17-22-28(23-24-29)21-16-11-8-10-15-20-27(30)4-2/h4,29H,2-3,5-26H2,1H3
InChIKeyGUDTYAWXFINNFM-UHFFFAOYSA-N
MW439.73 g/mol
LogP6.70
Rot. Bonds26

About 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one

10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one (PubChem CID 170755289) has the molecular formula C27H53NO3 and a molecular weight of 439.73 g/mol. Its IUPAC name is 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one.

Molecular Properties

Compound Name10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one
PubChem CID170755289
Molecular FormulaC27H53NO3
Molecular Weight439.73 g/mol
Exact Mass439.40
IUPAC Name10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one
SMILESC=CC(=O)CCCCCCCN(CCO)CCCCCCCOCCCCCCCC
InChIInChI=1S/C27H53NO3/c1-3-5-6-7-13-18-25-31-26-19-14-9-12-17-22-28(23-24-29)21-16-11-8-10-15-20-27(30)4-2/h4,29H,2-3,5-26H2,1H3
InChIKeyGUDTYAWXFINNFM-UHFFFAOYSA-N
XLogP6.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxyethyl(6-nonoxyhexyl)amino]hexadecan-8-one
CID 170754920
2-[6-heptoxyhexyl(heptyl)amino]ethanol
CID 167511093
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
2-[2-hydroxyethyl(3-undecoxypropyl)amino]ethanol
CID 71328174
2-[3-octadecoxypropyl(propyl)amino]ethanol
CID 157484985
2-[2-hydroxyethyl(2-octadecoxyethyl)amino]ethanol
CID 57180340
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
heptadecan-9-yl 8-[2-hydroxyethyl(3-pentoxypropyl)amino]octanoate
CID 126717421
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
2-[3-dodecoxypropyl-[2-(2-hydroxyethoxy)ethyl]amino]ethanol
CID 3020326

Frequently Asked Questions

What is the IUPAC name of 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one?
The IUPAC name of 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one (CID 170755289) is 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one.
What is the SMILES notation for 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one?
The canonical SMILES for 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one is C=CC(=O)CCCCCCCN(CCO)CCCCCCCOCCCCCCCC.
What is the InChIKey of 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one?
The InChIKey is GUDTYAWXFINNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3/c1-3-5-6-7-13-18-25-31-26-19-14-9-12-17-22-28(23-24-29)21-16-11-8-10-15-20-27(30)4-2/h4,29H,2-3,5-26H2,1H3.
What are the key properties of 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one?
10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one has a molecular weight of 439.73 g/mol, XLogP of 6.70, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-hydroxyethyl(7-octoxyheptyl)amino]dec-1-en-3-one is sourced from PubChem (CID 170755289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).