4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate

C48H97NO6 — CID 171564291

IUPAC4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
SMILESCCCCCCC(CCCC)CCCOC(=O)CCCCCCN(CCCCCO)CC(O)CCCCC.CCCCCCC(CCCC)CCCOC=O
InChIInChI=1S/C33H67NO4.C15H30O2/c1-4-7-10-15-22-31(21-9-6-3)23-20-29-38-33(37)25-16-11-12-17-26-34(27-18-13-19-28-35)30-32(36)24-14-8-5-2;1-3-5-7-8-11-15(10-6-4-2)12-9-13-17-14-16/h31-32,35-36H,4-30H2,1-3H3;14-15H,3-13H2,1-2H3
InChIKeyZOBKLHXRFDQWIE-UHFFFAOYSA-N
MW784.30 g/mol
LogP13.16
Rot. Bonds43

About 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate

4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate (PubChem CID 171564291) has the molecular formula C48H97NO6 and a molecular weight of 784.30 g/mol. Its IUPAC name is 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate.

Molecular Properties

Compound Name4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
PubChem CID171564291
Molecular FormulaC48H97NO6
Molecular Weight784.30 g/mol
Exact Mass783.73
IUPAC Name4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
SMILESCCCCCCC(CCCC)CCCOC(=O)CCCCCCN(CCCCCO)CC(O)CCCCC.CCCCCCC(CCCC)CCCOC=O
InChIInChI=1S/C33H67NO4.C15H30O2/c1-4-7-10-15-22-31(21-9-6-3)23-20-29-38-33(37)25-16-11-12-17-26-34(27-18-13-19-28-35)30-32(36)24-14-8-5-2;1-3-5-7-8-11-15(10-6-4-2)12-9-13-17-14-16/h31-32,35-36H,4-30H2,1-3H3;14-15H,3-13H2,1-2H3
InChIKeyZOBKLHXRFDQWIE-UHFFFAOYSA-N
XLogP13.16
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.30
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate 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

3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
3-hexylundecyl 6-[[[7-(3-hexylundecoxy)-7-oxoheptyl]-(5-hydroxypentyl)amino]methyl]-7-hydroxyheptanoate
CID 172580368
nonyl 8-[7-formyloxyheptyl(2-hydroxyethyl)amino]octanoate
CID 146475396
3-pentyldecyl 7-[[7-(7-ethyl-2-methylundecan-4-yl)oxy-7-oxoheptyl]-(5-hydroxypentyl)amino]-6-hydroxyheptanoate
CID 171564287
4-hexyldecyl 6-[[4-(dimethylamino)-3-hydroxybutyl]-[6-(4-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 168891982
3-pentyloctyl 9-[4-hydroxybutyl(9-oxononyl)amino]nonanoate
CID 177226760
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745

Frequently Asked Questions

What is the IUPAC name of 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate?
The IUPAC name of 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate (CID 171564291) is 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate.
What is the SMILES notation for 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate?
The canonical SMILES for 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate is CCCCCCC(CCCC)CCCOC(=O)CCCCCCN(CCCCCO)CC(O)CCCCC.CCCCCCC(CCCC)CCCOC=O.
What is the InChIKey of 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate?
The InChIKey is ZOBKLHXRFDQWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO4.C15H30O2/c1-4-7-10-15-22-31(21-9-6-3)23-20-29-38-33(37)25-16-11-12-17-26-34(27-18-13-19-28-35)30-32(36)24-14-8-5-2;1-3-5-7-8-11-15(10-6-4-2)12-9-13-17-14-16/h31-32,35-36H,4-30H2,1-3H3;14-15H,3-13H2,1-2H3.
What are the key properties of 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate?
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate has a molecular weight of 784.30 g/mol, XLogP of 13.16, 43 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate is sourced from PubChem (CID 171564291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).