6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate

C48H98N2O6 — CID 175993057

IUPAC6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCO.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCO
InChIInChI=1S/2C24H49NO3/c2*1-3-5-7-9-10-14-18-23(17-13-8-6-4-2)24(27)28-22-16-12-11-15-19-25-20-21-26/h2*23,25-26H,3-22H2,1-2H3
InChIKeyRMFSBIOLXUAQTB-UHFFFAOYSA-N
MW799.32 g/mol
LogP12.02
Rot. Bonds44

About 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate

6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate (PubChem CID 175993057) has the molecular formula C48H98N2O6 and a molecular weight of 799.32 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
PubChem CID175993057
Molecular FormulaC48H98N2O6
Molecular Weight799.32 g/mol
Exact Mass798.74
IUPAC Name6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCO.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCO
InChIInChI=1S/2C24H49NO3/c2*1-3-5-7-9-10-14-18-23(17-13-8-6-4-2)24(27)28-22-16-12-11-15-19-25-20-21-26/h2*23,25-26H,3-22H2,1-2H3
InChIKeyRMFSBIOLXUAQTB-UHFFFAOYSA-N
XLogP12.02
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.32
LogP ≤ 512.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 164552041
9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
CID 168955498
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
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
octyl 2-butyldocosanoate
CID 174740469

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate?
The IUPAC name of 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate (CID 175993057) is 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate?
The canonical SMILES for 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCO.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCO.
What is the InChIKey of 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate?
The InChIKey is RMFSBIOLXUAQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H49NO3/c2*1-3-5-7-9-10-14-18-23(17-13-8-6-4-2)24(27)28-22-16-12-11-15-19-25-20-21-26/h2*23,25-26H,3-22H2,1-2H3.
What are the key properties of 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate?
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate has a molecular weight of 799.32 g/mol, XLogP of 12.02, 44 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate is sourced from PubChem (CID 175993057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).