6-aminohexyl 2-hexyloctanoate

C20H41NO2 — CID 176644793

IUPAC6-aminohexyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OCCCCCCN
InChIInChI=1S/C20H41NO2/c1-3-5-7-11-15-19(16-12-8-6-4-2)20(22)23-18-14-10-9-13-17-21/h19H,3-18,21H2,1-2H3
InChIKeyKUFGMFCKQLTQGE-UHFFFAOYSA-N
MW327.55 g/mol
LogP5.61
Rot. Bonds17

About 6-aminohexyl 2-hexyloctanoate

6-aminohexyl 2-hexyloctanoate (PubChem CID 176644793) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 6-aminohexyl 2-hexyloctanoate.

Molecular Properties

Compound Name6-aminohexyl 2-hexyloctanoate
PubChem CID176644793
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name6-aminohexyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OCCCCCCN
InChIInChI=1S/C20H41NO2/c1-3-5-7-11-15-19(16-12-8-6-4-2)20(22)23-18-14-10-9-13-17-21/h19H,3-18,21H2,1-2H3
InChIKeyKUFGMFCKQLTQGE-UHFFFAOYSA-N
XLogP5.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-aminobutyl 2-hexyldecanoate
CID 171487520
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
octyl 2-butyldocosanoate
CID 174740469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887
6-[4-aminobutyl(ethyl)amino]hexyl 2-hexyldecanoate
CID 163299451

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl 2-hexyloctanoate?
The IUPAC name of 6-aminohexyl 2-hexyloctanoate (CID 176644793) is 6-aminohexyl 2-hexyloctanoate.
What is the SMILES notation for 6-aminohexyl 2-hexyloctanoate?
The canonical SMILES for 6-aminohexyl 2-hexyloctanoate is CCCCCCC(CCCCCC)C(=O)OCCCCCCN.
What is the InChIKey of 6-aminohexyl 2-hexyloctanoate?
The InChIKey is KUFGMFCKQLTQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-3-5-7-11-15-19(16-12-8-6-4-2)20(22)23-18-14-10-9-13-17-21/h19H,3-18,21H2,1-2H3.
What are the key properties of 6-aminohexyl 2-hexyloctanoate?
6-aminohexyl 2-hexyloctanoate has a molecular weight of 327.55 g/mol, XLogP of 5.61, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexyl 2-hexyloctanoate is sourced from PubChem (CID 176644793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).