2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate

C51H101NO5 — CID 123619561

IUPAC2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate
SMILESCCC(CC)COCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(=O)OCC(CC)CC)OC(=O)CCCN(CC)CC
InChIInChI=1S/C51H101NO5/c1-7-47(8-2)45-55-44-37-33-29-25-21-17-13-14-18-22-26-30-34-39-49(57-51(54)42-38-43-52(11-5)12-6)40-35-31-27-23-19-15-16-20-24-28-32-36-41-50(53)56-46-48(9-3)10-4/h47-49H,7-46H2,1-6H3
InChIKeyWEPMANIJXABLNI-UHFFFAOYSA-N
MW808.37 g/mol
LogP15.38
Rot. Bonds46

About 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate

2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate (PubChem CID 123619561) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate.

Molecular Properties

Compound Name2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate
PubChem CID123619561
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Name2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate
SMILESCCC(CC)COCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(=O)OCC(CC)CC)OC(=O)CCCN(CC)CC
InChIInChI=1S/C51H101NO5/c1-7-47(8-2)45-55-44-37-33-29-25-21-17-13-14-18-22-26-30-34-39-49(57-51(54)42-38-43-52(11-5)12-6)40-35-31-27-23-19-15-16-20-24-28-32-36-41-50(53)56-46-48(9-3)10-4/h47-49H,7-46H2,1-6H3
InChIKeyWEPMANIJXABLNI-UHFFFAOYSA-N
XLogP15.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate 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-[6-(diethylamino)hexanoyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 153284652
2-methylnonyl 8-[ethyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 170755185
ethane;ethanol;undecyl 8-[ethyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 155720658
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
1-O-[2-[3-(diethylamino)propylcarbamoyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate;molecular hydrogen
CID 162764412
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
heptadecan-9-yl 8-[ethyl(5-nonoxycarbonyloxypentyl)amino]octanoate
CID 170382924
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate?
The IUPAC name of 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate (CID 123619561) is 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate.
What is the SMILES notation for 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate?
The canonical SMILES for 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate is CCC(CC)COCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(=O)OCC(CC)CC)OC(=O)CCCN(CC)CC.
What is the InChIKey of 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate?
The InChIKey is WEPMANIJXABLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO5/c1-7-47(8-2)45-55-44-37-33-29-25-21-17-13-14-18-22-26-30-34-39-49(57-51(54)42-38-43-52(11-5)12-6)40-35-31-27-23-19-15-16-20-24-28-32-36-41-50(53)56-46-48(9-3)10-4/h47-49H,7-46H2,1-6H3.
What are the key properties of 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate?
2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate has a molecular weight of 808.37 g/mol, XLogP of 15.38, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 16-[4-(diethylamino)butanoyloxy]-31-(2-ethylbutoxy)hentriacontanoate is sourced from PubChem (CID 123619561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).