4-aminobutyl 2-hexyldecanoate

C20H41NO2 — CID 171487520

IUPAC4-aminobutyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCN
InChIInChI=1S/C20H41NO2/c1-3-5-7-9-10-12-16-19(15-11-8-6-4-2)20(22)23-18-14-13-17-21/h19H,3-18,21H2,1-2H3
InChIKeySEYHKPRYYRVJMZ-UHFFFAOYSA-N
MW327.55 g/mol
LogP5.61
Rot. Bonds17

About 4-aminobutyl 2-hexyldecanoate

4-aminobutyl 2-hexyldecanoate (PubChem CID 171487520) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 4-aminobutyl 2-hexyldecanoate.

Molecular Properties

Compound Name4-aminobutyl 2-hexyldecanoate
PubChem CID171487520
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name4-aminobutyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCN
InChIInChI=1S/C20H41NO2/c1-3-5-7-9-10-12-16-19(15-11-8-6-4-2)20(22)23-18-14-13-17-21/h19H,3-18,21H2,1-2H3
InChIKeySEYHKPRYYRVJMZ-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'}

Analyze 4-aminobutyl 2-hexyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-aminohexyl 2-hexyloctanoate
CID 176644793
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 4-aminobutyl 2-hexyldecanoate?
The IUPAC name of 4-aminobutyl 2-hexyldecanoate (CID 171487520) is 4-aminobutyl 2-hexyldecanoate.
What is the SMILES notation for 4-aminobutyl 2-hexyldecanoate?
The canonical SMILES for 4-aminobutyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCN.
What is the InChIKey of 4-aminobutyl 2-hexyldecanoate?
The InChIKey is SEYHKPRYYRVJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO2/c1-3-5-7-9-10-12-16-19(15-11-8-6-4-2)20(22)23-18-14-13-17-21/h19H,3-18,21H2,1-2H3.
What are the key properties of 4-aminobutyl 2-hexyldecanoate?
4-aminobutyl 2-hexyldecanoate 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 4-aminobutyl 2-hexyldecanoate is sourced from PubChem (CID 171487520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).