4-(4-hydroxybutylamino)butyl 2-hexyldecanoate

C24H49NO3 — CID 167246416

IUPAC4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCNCCCCO
InChIInChI=1S/C24H49NO3/c1-3-5-7-9-10-12-18-23(17-11-8-6-4-2)24(27)28-22-16-14-20-25-19-13-15-21-26/h23,25-26H,3-22H2,1-2H3
InChIKeyKKUINBMNHDWCOK-UHFFFAOYSA-N
MW399.66 g/mol
LogP6.01
Rot. Bonds22

About 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate

4-(4-hydroxybutylamino)butyl 2-hexyldecanoate (PubChem CID 167246416) has the molecular formula C24H49NO3 and a molecular weight of 399.66 g/mol. Its IUPAC name is 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate.

Molecular Properties

Compound Name4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
PubChem CID167246416
Molecular FormulaC24H49NO3
Molecular Weight399.66 g/mol
Exact Mass399.37
IUPAC Name4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCNCCCCO
InChIInChI=1S/C24H49NO3/c1-3-5-7-9-10-12-18-23(17-11-8-6-4-2)24(27)28-22-16-14-20-25-19-13-15-21-26/h23,25-26H,3-22H2,1-2H3
InChIKeyKKUINBMNHDWCOK-UHFFFAOYSA-N
XLogP6.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 175993057
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 164552041
9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
CID 168955498
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
6-(4-hydroxybutylamino)hexyl 2-pentylsulfanyldecanoate
CID 170743269

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate?
The IUPAC name of 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate (CID 167246416) is 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate.
What is the SMILES notation for 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate?
The canonical SMILES for 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCNCCCCO.
What is the InChIKey of 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate?
The InChIKey is KKUINBMNHDWCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO3/c1-3-5-7-9-10-12-18-23(17-11-8-6-4-2)24(27)28-22-16-14-20-25-19-13-15-21-26/h23,25-26H,3-22H2,1-2H3.
What are the key properties of 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate?
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate has a molecular weight of 399.66 g/mol, XLogP of 6.01, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutylamino)butyl 2-hexyldecanoate is sourced from PubChem (CID 167246416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).