6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate

C31H61NO4 — CID 171652278

IUPAC6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCCCOC1CCCCO1
InChIInChI=1S/C31H61NO4/c1-3-5-7-9-10-14-22-29(21-13-8-6-4-2)31(33)36-28-18-12-11-16-24-32-25-17-20-27-35-30-23-15-19-26-34-30/h29-30,32H,3-28H2,1-2H3
InChIKeyPNKNILFBAJVFJN-UHFFFAOYSA-N
MW511.83 g/mol
LogP8.34
Rot. Bonds26

About 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate

6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate (PubChem CID 171652278) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
PubChem CID171652278
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCCCOC1CCCCO1
InChIInChI=1S/C31H61NO4/c1-3-5-7-9-10-14-22-29(21-13-8-6-4-2)31(33)36-28-18-12-11-16-24-32-25-17-20-27-35-30-23-15-19-26-34-30/h29-30,32H,3-28H2,1-2H3
InChIKeyPNKNILFBAJVFJN-UHFFFAOYSA-N
XLogP8.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-(oxan-2-yloxy)butylamino]hexyl 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

2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-octacosoxyoxane
CID 11214102
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 175993057
4-(4-hydroxybutylamino)butyl 2-hexyldecanoate
CID 167246416
6-(2-hydroxyethylamino)hexyl 2-hexyldecanoate
CID 164552041
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
9-(2-hydroxyethylamino)nonyl 2-butyloctanoate
CID 168955498
6-[2-(1-methylpyrrolidin-2-yl)ethylamino]hexyl 2-hexyldecanoate
CID 170743393
N,N'-bis(2-aminoethyl)-2-[6-(oxan-2-yloxy)hexyl]propanediamide
CID 59422079
2-(10-bromotetradecoxy)oxane
CID 23365986
(5R)-7-octyl-1-[(2R)-oxan-2-yl]oxypentadecan-5-ol
CID 125494842
decyl 2-octyltetradecanoate
CID 87368194

Frequently Asked Questions

What is the IUPAC name of 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate (CID 171652278) is 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCNCCCCOC1CCCCO1.
What is the InChIKey of 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate?
The InChIKey is PNKNILFBAJVFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO4/c1-3-5-7-9-10-14-22-29(21-13-8-6-4-2)31(33)36-28-18-12-11-16-24-32-25-17-20-27-35-30-23-15-19-26-34-30/h29-30,32H,3-28H2,1-2H3.
What are the key properties of 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate?
6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate has a molecular weight of 511.83 g/mol, XLogP of 8.34, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 171652278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).