9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate

C28H57NO3 — CID 176936737

IUPAC9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
SMILESCCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C28H57NO3/c1-4-6-7-8-9-11-14-17-22-29(24-19-20-25-30)23-18-15-12-10-13-16-21-26-32-28(31)27(3)5-2/h27,30H,4-26H2,1-3H3
InChIKeyJLHODHGTOLEHLT-UHFFFAOYSA-N
MW455.77 g/mol
LogP7.52
Rot. Bonds25

About 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate

9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate (PubChem CID 176936737) has the molecular formula C28H57NO3 and a molecular weight of 455.77 g/mol. Its IUPAC name is 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate.

Molecular Properties

Compound Name9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
PubChem CID176936737
Molecular FormulaC28H57NO3
Molecular Weight455.77 g/mol
Exact Mass455.43
IUPAC Name9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
SMILESCCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(C)CC
InChIInChI=1S/C28H57NO3/c1-4-6-7-8-9-11-14-17-22-29(24-19-20-25-30)23-18-15-12-10-13-16-21-26-32-28(31)27(3)5-2/h27,30H,4-26H2,1-3H3
InChIKeyJLHODHGTOLEHLT-UHFFFAOYSA-N
XLogP7.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 57.52
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

9-[hexyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate;2-methylpent-1-ene;propane
CID 176936739
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
CID 168999434
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974

Frequently Asked Questions

What is the IUPAC name of 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate?
The IUPAC name of 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate (CID 176936737) is 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate.
What is the SMILES notation for 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate?
The canonical SMILES for 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate is CCCCCCCCCCN(CCCCO)CCCCCCCCCOC(=O)C(C)CC.
What is the InChIKey of 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate?
The InChIKey is JLHODHGTOLEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO3/c1-4-6-7-8-9-11-14-17-22-29(24-19-20-25-30)23-18-15-12-10-13-16-21-26-32-28(31)27(3)5-2/h27,30H,4-26H2,1-3H3.
What are the key properties of 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate?
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate has a molecular weight of 455.77 g/mol, XLogP of 7.52, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate is sourced from PubChem (CID 176936737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).