4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate

C51H99NO8 — CID 178085034

IUPAC4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OCCCCOCC(C)(COCCCCOC(=O)C(CCCCCC)CCCCCC)C(=O)OCCCCN(CCC)CCC
InChIInChI=1S/C51H99NO8/c1-8-14-18-22-32-46(33-23-19-15-9-2)48(53)58-41-30-28-39-56-44-51(7,50(55)60-43-27-26-38-52(36-12-5)37-13-6)45-57-40-29-31-42-59-49(54)47(34-24-20-16-10-3)35-25-21-17-11-4/h46-47H,8-45H2,1-7H3
InChIKeyCGIXFRGZQNFBDG-UHFFFAOYSA-N
MW854.35 g/mol
LogP13.23
Rot. Bonds46

About 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate

4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate (PubChem CID 178085034) has the molecular formula C51H99NO8 and a molecular weight of 854.35 g/mol. Its IUPAC name is 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate.

Molecular Properties

Compound Name4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
PubChem CID178085034
Molecular FormulaC51H99NO8
Molecular Weight854.35 g/mol
Exact Mass853.74
IUPAC Name4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OCCCCOCC(C)(COCCCCOC(=O)C(CCCCCC)CCCCCC)C(=O)OCCCCN(CCC)CCC
InChIInChI=1S/C51H99NO8/c1-8-14-18-22-32-46(33-23-19-15-9-2)48(53)58-41-30-28-39-56-44-51(7,50(55)60-43-27-26-38-52(36-12-5)37-13-6)45-57-40-29-31-42-59-49(54)47(34-24-20-16-10-3)35-25-21-17-11-4/h46-47H,8-45H2,1-7H3
InChIKeyCGIXFRGZQNFBDG-UHFFFAOYSA-N
XLogP13.23
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.35
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate with MolForge

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Related Compounds

4-[3-[4-(dimethylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate
CID 178085023
6-[3-[2-(2-ethoxyethoxy)ethoxy]propyl-[6-(2-octyldecanoyloxy)hexyl]amino]hexyl 2-octyldecanoate
CID 170389646
[7-[4-(dipropylamino)butyl]-13-(2-heptylnonanoyloxy)-7-hydroxytridecyl] 2-heptylnonanoate
CID 170679967
[7-[4-(dipropylamino)butyl]-7-hydroxy-13-(2-pentylnonanoyloxy)tridecyl] 2-pentylnonanoate
CID 170679983
ethane;10-[ethyl(propyl)amino]decyl 2-butyloctanoate;heptyl 2-butyloctanoate
CID 176680676
6-[6-(2-hexyldecanoyloxy)hexyl-[2-(2-hydroxyethoxy)ethyl]amino]hexyl 2-octyldodecanoate
CID 176762745
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-[6-(2-pentyldecanoyloxy)hexyl]amino]hexyl 2-pentyldecanoate
CID 168892132

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
The IUPAC name of 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate (CID 178085034) is 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate.
What is the SMILES notation for 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
The canonical SMILES for 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate is CCCCCCC(CCCCCC)C(=O)OCCCCOCC(C)(COCCCCOC(=O)C(CCCCCC)CCCCCC)C(=O)OCCCCN(CCC)CCC.
What is the InChIKey of 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
The InChIKey is CGIXFRGZQNFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99NO8/c1-8-14-18-22-32-46(33-23-19-15-9-2)48(53)58-41-30-28-39-56-44-51(7,50(55)60-43-27-26-38-52(36-12-5)37-13-6)45-57-40-29-31-42-59-49(54)47(34-24-20-16-10-3)35-25-21-17-11-4/h46-47H,8-45H2,1-7H3.
What are the key properties of 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate?
4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate has a molecular weight of 854.35 g/mol, XLogP of 13.23, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dipropylamino)butoxy]-2-[4-(2-hexyloctanoyloxy)butoxymethyl]-2-methyl-3-oxopropoxy]butyl 2-hexyloctanoate is sourced from PubChem (CID 178085034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).